6-Chloro-α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol

C16H13ClF3N5OCAS 188416-35-5383.76 g/mol

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NNClFOHNNNFF
AlcoholAryl halide

Properties

Molecular formula
C16H13ClF3N5O
Molar mass
383.76 g/mol
Exact mass
383.0761 Da
logP
2.83Crippen estimate
Polar surface area
76.7 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
188416-35-5
SMILES
CC(c1ncnc(Cl)c1F)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey
BQDLXFABVRRDFU-UHFFFAOYSA-N
InChI
InChI=1S/C16H13ClF3N5O/c1-9(14-13(20)15(17)23-7-22-14)16(26,5-25-8-21-6-24-25)11-3-2-10(18)4-12(11)19/h2-4,6-9,26H,5H2,1H3

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Names and synonyms

1 names
  • 4-Pyrimidineethanol, 6-chloro-α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-

Work with 6-Chloro-α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

4-Pyrimidineethanol, 6-chloro-α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-, hydrochloride (1:1)188416-20-8Salt

Similar compounds

Voriconazole137234-62-973 % similar Alpha-(2,4-Difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol182230-43-973 % similar (±)-Voriconazole188416-29-773 % similar (2R,3R)-2-(2,4-Difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2,3-butanediol133775-25-463 % similar (2R,3R)-2-(2,4-Difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butane-2,3-diol methanesulfonate1175536-50-154 % similar Efinaconazole164650-44-653 % similar Ravuconazole182760-06-153 % similar 1-((2-(2,4-Difluorophenyl)-3-methyloxiran-2-yl)methyl)-1H-1,2,4-triazole, (2R-cis)-127000-90-253 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

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