3-(trifluoromethyl)quinoline-2-carboxylic acid

• ChemBase ID: 100540
• Molecular Formular: C11H6F3NO2
• Molecular Mass: 241.1660496
• Monoisotopic Mass: 241.0350631
• SMILES: n1c(c(cc2ccccc12)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1nc2ccccc2cc1C(F)(F)F
• InChI: InChI=1S/C11H6F3NO2/c12-11(13,14)7-5-6-3-1-2-4-8(6)15-9(7)10(16)17/h1-5H,(H,16,17)
• InChIKey: CVSCZIGOYYGAGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)quinoline-2-carboxylic acid
• IUPAC Traditional name: 3-(trifluoromethyl)quinoline-2-carboxylic acid
• Synonyms: 3-(Trifluoromethyl)quinoline-2-carboxylic acid 97%

Database IDs

• MDL Number: MFCD08458127
• PubChem SID: 162087376
• PubChem CID: 12025165

CALCULATED PROPERTIES

• Acid pKa: 0.52287453
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.878356
• LogD (pH = 7.4): -0.36809573
• Log P: 2.1838539
• Molar Refractivity: 52.8372 cm^3
• Polarizability: 20.410095 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true