2-(trifluoromethyl)quinoline-5-carboxylic acid

• ChemBase ID: 801741
• Molecular Formular: C11H6F3NO2
• Molecular Mass: 241.1660496
• Monoisotopic Mass: 241.0350631
• SMILES: c1cc2c(c(c1)C(=O)O)ccc(n2)C(F)(F)F
• Canonical SMILES: OC(=O)c1cccc2c1ccc(n2)C(F)(F)F
• InChI: InChI=1S/C11H6F3NO2/c12-11(13,14)9-5-4-6-7(10(16)17)2-1-3-8(6)15-9/h1-5H,(H,16,17)
• InChIKey: ICJUSTJVYPTNMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)quinoline-5-carboxylic acid
• IUPAC Traditional name: 2-(trifluoromethyl)quinoline-5-carboxylic acid
• Synonyms: 2-(TRIFLUOROMETHYL)QUINOLINE-5-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.5920897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1491871
• LogD (pH = 7.4): -0.29360402
• Log P: 3.0521822
• Molar Refractivity: 52.8372 cm^3
• Polarizability: 20.407782 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%