5-(trifluoromethyl)-1,3-benzoxazole-2-carboxylic acid

• ChemBase ID: 803330
• Molecular Formular: C9H4F3NO3
• Molecular Mass: 231.1281696
• Monoisotopic Mass: 231.01432765
• SMILES: c12oc(nc1cc(cc2)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1oc2c(n1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C9H4F3NO3/c10-9(11,12)4-1-2-6-5(3-4)13-7(16-6)8(14)15/h1-3H,(H,14,15)
• InChIKey: QDDXBQNQDLOQCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1,3-benzoxazole-2-carboxylic acid
• IUPAC Traditional name: 5-(trifluoromethyl)-1,3-benzoxazole-2-carboxylic acid
• Synonyms: 5-(TRIFLUOROMETHYL)-1,3-BENZOXAZOLE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.6831524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5077518
• LogD (pH = 7.4): -1.269304
• Log P: 2.2328417
• Molar Refractivity: 45.4302 cm^3
• Polarizability: 17.548828 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%