5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-ol

• ChemBase ID: 309320
• Molecular Formular: C4H3F3N2O2
• Molecular Mass: 168.0740296
• Monoisotopic Mass: 168.01466201
• SMILES: o1c(nnc1O)CC(F)(F)F
• Canonical SMILES: FC(Cc1nnc(o1)O)(F)F
• InChI: InChI=1S/C4H3F3N2O2/c5-4(6,7)1-2-8-9-3(10)11-2/h1H2,(H,9,10)
• InChIKey: FEXLBOLRQDDYCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-ol
• IUPAC Traditional name: 5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-ol
• Synonyms: 5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-ol

Database IDs

• CAS Number: 1243250-21-6
• MDL Number: MFCD17078866

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0433882
• LogD (pH = 7.4): -1.1736889
• Log P: 0.5233979
• Molar Refractivity: 28.4379 cm^3
• Polarizability: 9.7832 Å^3
• Polar Surface Area: 59.15 Å^2