6-methyl-4-(trifluoromethyl)quinoline-3-carboxylic acid

• ChemBase ID: 280175
• Molecular Formular: C12H8F3NO2
• Molecular Mass: 255.1926296
• Monoisotopic Mass: 255.05071316
• SMILES: c1(c(C(=O)O)cnc2c1cc(cc2)C)C(F)(F)F
• Canonical SMILES: Cc1ccc2c(c1)c(c(cn2)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C12H8F3NO2/c1-6-2-3-9-7(4-6)10(12(13,14)15)8(5-16-9)11(17)18/h2-5H,1H3,(H,17,18)
• InChIKey: WSTZEPZNRWZMLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-(trifluoromethyl)quinoline-3-carboxylic acid
• IUPAC Traditional name: 6-methyl-4-(trifluoromethyl)quinoline-3-carboxylic acid
• Synonyms: 6-methyl-4-(trifluoromethyl)quinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD09040800
• PubChem SID: 180665706
• PubChem CID: 16228833

CALCULATED PROPERTIES

• Acid pKa: 3.802401
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3136784
• LogD (pH = 7.4): -0.15144762
• Log P: 2.872437
• Molar Refractivity: 58.2504 cm^3
• Polarizability: 22.143717 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.807

Product Information

• Purity: 95%