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

• ChemBase ID: 309305
• Molecular Formular: C3HF3N2O2
• Molecular Mass: 154.0474496
• Monoisotopic Mass: 153.99901194
• SMILES: c1(oc(nn1)O)C(F)(F)F
• Canonical SMILES: FC(c1nnc(o1)O)(F)F
• InChI: InChI=1S/C3HF3N2O2/c4-3(5,6)1-7-8-2(9)10-1/h(H,8,9)
• InChIKey: WBAFTNAJPQGNME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 82476-06-0
• MDL Number: MFCD15143214

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.031698
• LogD (pH = 7.4): -1.0540187
• Log P: 0.59076357
• Molar Refractivity: 23.8887 cm^3
• Polarizability: 8.16079 Å^3
• Polar Surface Area: 59.15 Å^2