5-(trifluoromethyl)-1,3-benzoxazole-2-carbaldehyde

• ChemBase ID: 803339
• Molecular Formular: C9H4F3NO2
• Molecular Mass: 215.1287696
• Monoisotopic Mass: 215.01941303
• SMILES: c12oc(nc1cc(cc2)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1oc2c(n1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C9H4F3NO2/c10-9(11,12)5-1-2-7-6(3-5)13-8(4-14)15-7/h1-4H
• InChIKey: HUCOOTTYTILASR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1,3-benzoxazole-2-carbaldehyde
• IUPAC Traditional name: 5-(trifluoromethyl)-1,3-benzoxazole-2-carbaldehyde
• Synonyms: 5-(TRIFLUOROMETHYL)-1,3-BENZOXAZOLE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.576454
• LogD (pH = 7.4): 2.576454
• Log P: 2.576454
• Molar Refractivity: 44.7448 cm^3
• Polarizability: 16.978455 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%