4-(trifluoromethyl)quinoline-8-carboxylic acid

• ChemBase ID: 100594
• Molecular Formular: C11H6F3NO2
• Molecular Mass: 241.1660496
• Monoisotopic Mass: 241.0350631
• SMILES: n1ccc(c2cccc(c12)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cccc2c1nccc2C(F)(F)F
• InChI: InChI=1S/C11H6F3NO2/c12-11(13,14)8-4-5-15-9-6(8)2-1-3-7(9)10(16)17/h1-5H,(H,16,17)
• InChIKey: LJLOIOVSOLZOAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)quinoline-8-carboxylic acid
• IUPAC Traditional name: 4-(trifluoromethyl)quinoline-8-carboxylic acid
• Synonyms: 8-Carboxy-4-(trifluoromethyl)quinoline; 4-(Trifluoromethyl)quinoline-8-carboxylic acid

Database IDs

• MDL Number: MFCD08741364
• PubChem SID: 162087838
• PubChem CID: 11770587

CALCULATED PROPERTIES

• Acid pKa: 0.9583396
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32293954
• LogD (pH = 7.4): -0.7864983
• Log P: 1.4635472
• Molar Refractivity: 53.2092 cm^3
• Polarizability: 20.406773 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under Argon