3-(trifluoromethyl)-1,2,4-oxadiazole-5-carbaldehyde

• ChemBase ID: 815445
• Molecular Formular: C4HF3N2O2
• Molecular Mass: 166.0581496
• Monoisotopic Mass: 165.99901194
• SMILES: o1nc(nc1C=O)C(F)(F)F
• Canonical SMILES: O=Cc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C4HF3N2O2/c5-4(6,7)3-8-2(1-10)11-9-3/h1H
• InChIKey: RJBNATIWUPQHKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196152-87-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8598273
• LogD (pH = 7.4): 1.8598273
• Log P: 1.8598273
• Molar Refractivity: 28.3567 cm^3
• Polarizability: 9.354204 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%