[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methanol

• ChemBase ID: 71638
• Molecular Formular: C4H3F3N2O2
• Molecular Mass: 168.0740296
• Monoisotopic Mass: 168.01466201
• SMILES: o1nc(nc1CO)C(F)(F)F
• Canonical SMILES: OCc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C4H3F3N2O2/c5-4(6,7)3-8-2(1-10)11-9-3/h10H,1H2
• InChIKey: XSBJPDRLQJPUNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methanol
• IUPAC Traditional name: [3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methanol
• Synonyms: [3-(Trifluoromethyl)-1,2,4-oxadiazol-5-yl]methanol

Database IDs

• PubChem SID: 162103725
• PubChem CID: 56763752

CALCULATED PROPERTIES

• Acid pKa: 12.784339
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7758997
• LogD (pH = 7.4): 0.775898
• Log P: 0.77589977
• Molar Refractivity: 28.4516 cm^3
• Polarizability: 9.842779 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT