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

• ChemBase ID: 803278
• Molecular Formular: C10H5F3N2O2
• Molecular Mass: 242.1541096
• Monoisotopic Mass: 242.03031207
• SMILES: o1c(nnc1c1cc(ccc1)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1nnc(o1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H5F3N2O2/c11-10(12,13)7-3-1-2-6(4-7)9-15-14-8(5-16)17-9/h1-5H
• InChIKey: AEPNDBRTROIARJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbaldehyde
• IUPAC Traditional name: 5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbaldehyde
• Synonyms: 5-[3-(TRIFLUOROMETHYL)PHENYL]-1,3,4-OXADIAZOLE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2360442
• LogD (pH = 7.4): 2.2360442
• Log P: 2.2360442
• Molar Refractivity: 64.1069 cm^3
• Polarizability: 18.951736 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%