chempirical

Fosfluconazole

C13H13F2N6O4PCAS 194798-83-9386.26 g/mol

Open in Covalent MOL file
OPHOOHONNNNNNFF
Aryl halidePhosphate

Properties

Molecular formula
C13H13F2N6O4P
Molar mass
386.26 g/mol
Exact mass
386.0704 Da
logP
0.85Crippen estimate
Polar surface area
128.2 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
7

Identifiers

CAS number
194798-83-9
SMILES
O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIKey
GHJWNRRCRIGGIO-UHFFFAOYSA-N
InChI
InChI=1S/C13H13F2N6O4P/c14-10-1-2-11(12(15)3-10)13(25-26(22,23)24,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9H,4-5H2,(H2,22,23,24)

Weigh it out

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

Names and synonyms

4 names
  • 1H-1,2,4-Triazole-1-ethanol, α-(2,4-difluorophenyl)-α-(1H-1,2,4-triazol-1-ylmethyl)-, 1-(dihydrogen phosphate)
  • 1H-1,2,4-Triazole-1-ethanol, α-(2,4-difluorophenyl)-α-(1H-1,2,4-triazol-1-ylmethyl)-, dihydrogen phosphate (ester)
  • Prodif
  • 2-(2,4-Difluorophenyl)-1,3-di(1H-1,2,4-triazol-1-yl)propan-2-yl dihydrogen phosphate

Work with Fosfluconazole

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

Fluconazole86386-73-460 % similar 2-(2,4-Difluorophenyl)-2,3-epoxy-1-(1H-1,2,4-triazol-1-yl)propane methanesulfonate salt86386-77-860 % similar 1-((2-(2,4-Difluorophenyl)-3-methyloxiran-2-yl)methyl)-1H-1,2,4-triazole, (2R-cis)-127000-90-255 % similar 2,5-Anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol149809-43-849 % similar 2,5-Anhydro-4-[[[(4-chlorophenyl)sulfonyl]oxy]methyl]-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol175712-02-449 % similar 2,3-Butanediol, 2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-, (2R,3R)-, methanesulfonate (1:1)1175536-50-147 % similar Voriconazole137234-62-947 % similar α-(2,4-Difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol182230-43-947 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook