chempirical

Efinaconazole

C18H22F2N4OCAS 164650-44-6348.40 g/mol

Open in Covalent MOL file
NOHNNNFF
AlcoholAlkeneAryl halideTertiary amine

Properties

Molecular formula
C18H22F2N4O
Molar mass
348.40 g/mol
Exact mass
348.1762 Da
logP
2.48Crippen estimate
Polar surface area
54.2 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
5
Stereocentres
R, Rin SMILES atom order

Identifiers

CAS number
164650-44-6
SMILES
C=C1CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1
InChIKey
NFEZZTICAUWDHU-RDTXWAMCSA-N
InChI
InChI=1S/C18H22F2N4O/c1-13-5-7-23(8-6-13)14(2)18(25,10-24-12-21-11-22-24)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3/t14-,18-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • 1-Piperidineethanol, α-(2,4-difluorophenyl)-β-methyl-4-methylene-α-(1H-1,2,4-triazol-1-ylmethyl)-, (αR,βR)-
  • 1-Piperidineethanol, α-(2,4-difluorophenyl)-β-methyl-4-methylene-α-(1H-1,2,4-triazol-1-ylmethyl)-, [R-(R*,R*)]-
  • (αR,βR)-α-(2,4-Difluorophenyl)-β-methyl-4-methylene-α-(1H-1,2,4-triazol-1-ylmethyl)-1-piperidineethanol
  • KP 103 (pharmaceutical)
  • KP 103
  • Jublia
  • (2R,3R)-2-(2,4-Difluorophenyl)-3-(4-methylenepiperidin-1-yl)-1-(4H-1,3,4-triazol-4-yl)butan-2-ol

Work with Efinaconazole

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Voriconazole137234-62-957 % similar α-(2,4-Difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol182230-43-957 % similar (±)-Voriconazole188416-29-757 % similar 2,3-Butanediol, 2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-, (2R,3R)-, methanesulfonate (1:1)1175536-50-155 % similar 6-Chloro-α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol188416-35-553 % similar Fluconazole86386-73-453 % similar (αR,βR)-β-(2,5-Difluorophenyl)-β-hydroxy-α-methyl-1H-1,2,4-triazole-1-butanamide241479-75-452 % similar 1-((2-(2,4-Difluorophenyl)-3-methyloxiran-2-yl)methyl)-1H-1,2,4-triazole, (2R-cis)-127000-90-252 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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