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

• ChemBase ID: 803166
• Molecular Formular: C10H5F3N2O2
• Molecular Mass: 242.1541096
• Monoisotopic Mass: 242.03031207
• SMILES: o1nc(nc1C=O)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: O=Cc1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H5F3N2O2/c11-10(12,13)7-3-1-2-6(4-7)9-14-8(5-16)17-15-9/h1-5H
• InChIKey: HCIUQULPUDBGTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5167816
• LogD (pH = 7.4): 3.5167816
• Log P: 3.5167816
• Molar Refractivity: 64.1069 cm^3
• Polarizability: 18.95035 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%