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

• ChemBase ID: 71639
• Molecular Formular: C3HF3N2O2
• Molecular Mass: 154.0474496
• Monoisotopic Mass: 153.99901194
• SMILES: o1nc(nc1O)C(F)(F)F
• Canonical SMILES: Oc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C3HF3N2O2/c4-3(5,6)1-7-2(9)10-8-1/h(H,7,8,9)
• InChIKey: GEOZESGQFAKZTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103652
• PubChem CID: 56763753

CALCULATED PROPERTIES

• Acid pKa: 2.5956752
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3769944
• LogD (pH = 7.4): 0.3638527
• Log P: 1.7787131
• Molar Refractivity: 23.7629 cm^3
• Polarizability: 8.160333 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT