3-(trifluoromethyl)quinoline-4-carboxylic acid

• ChemBase ID: 100541
• Molecular Formular: C11H6F3NO2
• Molecular Mass: 241.1660496
• Monoisotopic Mass: 241.0350631
• SMILES: n1cc(c(c2ccccc12)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1c2ccccc2ncc1C(F)(F)F
• InChI: InChI=1S/C11H6F3NO2/c12-11(13,14)7-5-15-8-4-2-1-3-6(8)9(7)10(16)17/h1-5H,(H,16,17)
• InChIKey: WBOBVHAOJMZKLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 3-(trifluoromethyl)quinoline-4-carboxylic acid
• Synonyms: 3-(Trifluoromethyl)quinoline-4-carboxylic acid 97%

Database IDs

• MDL Number: MFCD08458858
• PubChem SID: 162087403
• PubChem CID: 11356898

CALCULATED PROPERTIES

• Acid pKa: 3.4599738
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.62977
• LogD (pH = 7.4): -0.72247684
• Log P: 2.6663318
• Molar Refractivity: 53.2092 cm^3
• Polarizability: 20.407867 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true