Fluconazole

C₁₃H₁₂F₂N₆OCAS 86386-73-4306.28 g/mol

Open in Covalent MOL file

Alcohol Aryl halide

Properties

Molecular formula: C₁₃H₁₂F₂N₆O
Molar mass: 306.28 g/mol
Exact mass: 306.1041 Da
Melting point: 138–140 °C
pKa: 2.27
Water solubility: soluble
logP: 0.74Crippen estimate
Polar surface area: 81.7 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 5

Hazards

Danger

H302 Harmful if swallowed99.5% of notifiers
H315 Causes skin irritation68.5% of notifiers
H319 Causes serious eye irritation57.4% of notifiers
H335 May cause respiratory irritation29.4% of notifiers
H360 May damage fertility or the unborn child54.3% of notifiers
H362 May cause harm to breast-fed children47.7% of notifiers
H371 May cause damage to organs31% of notifiers
H412 Harmful to aquatic life with long lasting effects46.7% of notifiers

Aggregated from 197 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P263, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P308+P316, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

86386-73-4

SMILES

OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F

InChIKey

RFHAOTPXVQNOHP-UHFFFAOYSA-N

InChI

InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2

Weigh it out

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

Names and synonyms

26 names · show all

1H-1,2,4-Triazole-1-ethanol, α-(2,4-difluorophenyl)-α-(1H-1,2,4-triazol-1-ylmethyl)-
α-(2,4-Difluorophenyl)-α-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole-1-ethanol
UK 49858
Diflucan
Flucostat
Biozolene
Elazor
Triflucan
Flusol
Zoltec
Flunazol
Flumycon
Fluzon
Difluconazole
Fluconal
1-(2,4-Difluorophenyl)-1,1-bis[(1H-1,2,4-triazol-1-yl)methyl]methanol
Triconal
Zocon
Flucan
Fungicon
Fungican
Alkanazole
Flutec
2-(2,4-Difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)-propan-2-ol
Floroxan
2-(2,4-Difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol

Work with Fluconazole

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

(2R,3R)-2-(2,4-Difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2,3-butanediol133775-25-465 % similar 1-((2-(2,4-Difluorophenyl)-3-methyloxiran-2-yl)methyl)-1H-1,2,4-triazole, (2R-cis)-127000-90-262 % similar Fosfluconazole194798-83-960 % similar Voriconazole137234-62-957 % similar Alpha-(2,4-Difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol182230-43-957 % similar (±)-Voriconazole188416-29-757 % similar 2-(2,4-Difluorophenyl)-2,3-epoxy-1-(1H-1,2,4-triazol-1-yl)propane methanesulfonate salt86386-77-855 % similar (2R,3R)-2-(2,4-Difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butane-2,3-diol methanesulfonate1175536-50-154 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook