Efinaconazole
CAS Number: 164650-44-6
Molecular Mass: 348.4 g/mol
Formula: C18H22F2N4O
Smiles: C=C1CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1
Synonymes:
Efinaconazole, EFINACONAZOLE, 164650-44-6, (2R,3R)-2-(2,4-difluorophenyl)-3-(4-methylenepiperidin-1-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol, JUBLIA, KP-103, efinaconazol, Clenafin, KP103, efinaconazolum, Kp 103, IDP-108, J82SB7FXWB, CHEBI:82718, (2r,3r)-2-(2,4-difluorophenyl)-3-(4-methylidenepiperidin-1-yl)-1-(1h-1,2,4-triazol-1-yl)butan-2-ol, 1-Piperidineethanol, alpha-(2,4-difluorophenyl)-beta-methyl-4-methylene-alpha-(1H-1,2,4-triazol-1-ylmethyl)-, (alphaR,betaR)-, DTXSID40167787, (2R,3R)-2-(2,4-Difluorofenil)-3-(4-metilenopiperidin-1-il)-1-(1H-1,2,4-triazin-1-il)butan-2-ol, RefChem:57013, DTXCID3090278, D01AC19, 813-597-5, MFCD00936406, C18H22F2N4O, 164905-19-5, (2R,3R)-2-(2,4-difluorophenyl)-3-(4-methylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol, (2R,3R)-2-(2,4-difluorophenyl)-3-(4-methylene-1-piperidyl)-1-(1,2,4-triazol-1-yl)butan-2-ol, (alphaR,betaR)-alpha-(2,4-Difluorophenyl)-beta-methyl-4-methylene-alpha-(1H-1,2,4-triazol-1-ylmethyl)-1-piperidineethanol, Efinaconazole [INN], UNII-J82SB7FXWB, Efinaconazole [USAN:INN], Clenafin (TN), Jublia (TN), EfinaconazoleKP-103, Efinaconazole(KP-103), Efinaconazole, KP-103, RA6GZ65VVN, EFINACONAZOLE [MI], EFINACONAZOLE [JAN], EFINACONAZOLE [USAN], Epitope ID:1398132, EFINACONAZOLE [VANDF], SCHEMBL300738, EFINACONAZOLE [WHO-DD], CHEMBL2103877, Efinaconazole (JAN/USAN/INN), SCHEMBL29858056, HSDB 8341, NFEZZTICAUWDHU-RDTXWAMCSA-N, EFINACONAZOLE [ORANGE BOOK], EX-A2643, Efinaconazole, (alphaR,betaR)-rel-, EBC-26683, s5025, AKOS027323571, CCG-268012, CS-3500, DB09040, FD58714, NCGC00390702-01, NCGC00390702-02, NCGC00390702-03, AC-30630, AS-30126, HY-15660, SY245147, NS00068121, D10021, EN300-7393023, F466806, Q21011225, (2R, 3R)-2-(2,4-Difluorophenyl)-3-(4-methylenepiperidyl)-1-(1,2,4-triazolyl)butan-2-ol, (?R,?R)-?-(2,4-Difluorophenyl)-?-methyl-4-methylene-?-(1H-1,2,4-triazol-1-ylmethyl)-1-piperidineethanol, (|_R,|_R)-|_-(2,4-Difluorophenyl)-|_-methyl-4-methylene-|_-(1H-1,2,4-triazol-1-ylmethyl)-1-piperidineethanol, (2R,3R)-2-(2,4-Difluorophenyl)-3-(4-methylene-1-piperidinyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol, (2R,3R)-2-(2,4-difluorophenyl)-3-(4-methylenepiperidine-1-yl)-1-(1H-1,2,4-triazole-1-yl)butane-2-ol, (2R,3R)-2-(2,4-difluorophenyl)-3-(4-methylenepiperidino)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol, 1-PIPERIDINEETHANOL, .ALPHA.-(2,4-DIFLUOROPHENYL)-.BETA.-METHYL-4-METHYLENE-.ALPHA.-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-, (R-(R*,R*))-, 1-PIPERIDINEETHANOL, .ALPHA.-(2,4-DIFLUOROPHENYL)-.BETA.-METHYL-4-METHYLENE-.ALPHA.-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-,(.ALPHA.R,.BETA.R)-, 1-Piperidineethanol, |A-(2,4-difluorophenyl)-|A-methyl-4-methylene-|A-(1H-1,2,4-triazol-1-ylmethyl)-, (|AR,|AR)-, 1-Piperidineethanol, alpha-(2,4-difluorophenyl)-beta-methyl-4-methylene-alpha-(1H-1,2,4-triazol-1- ylmethyl)-, (alphaR,betaR)-, 1-Piperidineethanol, alpha-(2,4-difluorophenyl)-beta-methyl-4-methylene-alpha-(1H-1,2,4-triazol-1-ylmethyl)-, (alphaR,betaR)-rel-, 1-Piperidineethanol, alpha-(2,4-difluorophenyl)-beta-methyl-4-methylene-alpha-(1H-1,2,4-triazol-1-ylmethyl)-, (R*,R*)-, 1-Piperidineethanol, alpha-(2,4-difluorophenyl)-beta-methyl-4-methylene-alpha-(1H-1,2,4-triazol-1-ylmethyl)-, (R*,R*)-(+/-)-, rel-(alphaR,betaR)-alpha-(2,4-Difluorophenyl)-beta-methyl-4-methylene-alpha-(1H-1,2,4-triazol-1-ylmethyl)-1-piperidineethanol
Bioactivity: -
Solubility in Different Solvents
| Solvent | Temperature [K] | Crystal form | Solubility [mg/mL] | Reference |
|---|---|---|---|---|
| 1-Butanol | 288.15 | - | 487.1 | [291] |
| 1-Butanol | 293.15 | - | 593.9 | [291] |
| 1-Butanol | 298.15 | - | 716.1 | [291] |
| 1-Butanol | 303.15 | - | 855.7 | [291] |
| 1-Butanol | 308.15 | - | 1046.0 | [291] |
| 1-Propanol | 288.15 | - | 638.0 | [291] |
| 1-Propanol | 293.15 | - | 771.0 | [291] |
| 1-Propanol | 298.15 | - | 909.4 | [291] |
| 1-Propanol | 303.15 | - | 1089.0 | [291] |
| 1-Propanol | 308.15 | - | 1309.0 | [291] |
| Acetone | 288.15 | - | 1533.0 | [291] |
| Acetone | 293.15 | - | 1674.0 | [291] |
| Acetone | 298.15 | - | 1830.9 | [291] |
| Acetone | 303.15 | - | 2012.0 | [291] |
| Acetone | 308.15 | - | 2193.0 | [291] |
| Acetonitrile | 288.15 | - | 640.3 | [291] |
| Acetonitrile | 293.15 | - | 812.2 | [291] |
| Acetonitrile | 298.15 | - | 1038.0 | [291] |
| Acetonitrile | 303.15 | - | 1321.8 | [291] |
| Acetonitrile | 308.15 | - | 1666.0 | [291] |
| Dichloromethane | 288.15 | - | 2589.0 | [291] |
| Dichloromethane | 293.15 | - | 2802.8 | [291] |
| Dichloromethane | 298.15 | - | 3012.0 | [291] |
| Dichloromethane | 303.15 | - | 3272.0 | [291] |
| Dichloromethane | 308.15 | - | 3500.0 | [291] |
| Diethylene Glycol Monoethyl Ether | 288.15 | - | 718.2 | [291] |
| Diethylene Glycol Monoethyl Ether | 293.15 | - | 779.1 | [291] |
| Diethylene Glycol Monoethyl Ether | 298.15 | - | 837.4 | [291] |
| Diethylene Glycol Monoethyl Ether | 303.15 | - | 902.2 | [291] |
| Diethylene Glycol Monoethyl Ether | 308.15 | - | 964.3 | [291] |
| Dimethylformamide | 288.15 | - | 1776.0 | [291] |
| Dimethylformamide | 293.15 | - | 1920.0 | [291] |
| Dimethylformamide | 298.15 | - | 2080.0 | [291] |
| Dimethylformamide | 303.15 | - | 2244.5 | [291] |
| Dimethylformamide | 308.15 | - | 2430.0 | [291] |
| Ethanol | 288.15 | - | 833.6 | [291] |
| Ethanol | 293.15 | - | 1004.0 | [291] |
| Ethanol | 298.15 | - | 1234.0 | [291] |
| Ethanol | 303.15 | - | 1504.2 | [291] |
| Ethanol | 308.15 | - | 1875.0 | [291] |
| Ethyl acetate | 288.15 | - | 1077.0 | [291] |
| Ethyl acetate | 293.15 | - | 1193.0 | [291] |
| Ethyl acetate | 298.15 | - | 1321.0 | [291] |
| Ethyl acetate | 303.15 | - | 1484.0 | [291] |
| Ethyl acetate | 308.15 | - | 1649.0 | [291] |
| Isopropanol | 288.15 | - | 424.9 | [291] |
| Isopropanol | 293.15 | - | 534.3 | [291] |
| Isopropanol | 298.15 | - | 646.9 | [291] |
| Isopropanol | 303.15 | - | 807.4 | [291] |
| Isopropanol | 308.15 | - | 1010.0 | [291] |
| Methanol | 288.15 | - | 1848.0 | [291] |
| Methanol | 293.15 | - | 2083.0 | [291] |
| Methanol | 298.15 | - | 2328.0 | [291] |
| Methanol | 303.15 | - | 2625.0 | [291] |
| Methanol | 308.15 | - | 2953.0 | [291] |
| Propylene Glycol | 288.15 | - | 136.2 | [291] |
| Propylene Glycol | 293.15 | - | 152.0 | [291] |
| Propylene Glycol | 298.15 | - | 168.0 | [291] |
| Propylene Glycol | 303.15 | - | 188.1 | [291] |
| Propylene Glycol | 308.15 | - | 207.9 | [291] |
| Tetrahydrofuran | 288.15 | - | 2040.0 | [291] |
| Tetrahydrofuran | 293.15 | - | 2160.0 | [291] |
| Tetrahydrofuran | 298.15 | - | 2305.0 | [291] |
| Tetrahydrofuran | 303.15 | - | 2455.0 | [291] |
| Tetrahydrofuran | 308.15 | - | 2601.0 | [291] |
| Water | 288.15 | - | 0.02087 | [291] |
| Water | 293.15 | - | 0.027 | [291] |
| Water | 298.15 | - | 0.03413 | [291] |
| Water | 303.15 | - | 0.04409 | [291] |
| Water | 308.15 | - | 0.05594 | [291] |
Molecule 3D descriptors
| Descriptor | Value |
|---|---|
| PMI1 | 1448.5775 |
| PMI2 | 3755.9104 |
| PMI3 | 4395.7915 |
| NPR1 | 0.3295 |
| NPR2 | 0.8544 |
| RadiusOfGyration | 3.7118 |
| InertialShapeFactor | 0.0006 |
| Eccentricity | 0.9441 |
| Asphericity | 0.3129 |
| SpherocityIndex | 0.3439 |
| PBF | 1.1136 |