2-chloro-3-(trifluoromethyl)quinoline-8-carboxylic acid

• ChemBase ID: 100592
• Molecular Formular: C11H5ClF3NO2
• Molecular Mass: 275.6111096
• Monoisotopic Mass: 274.99609075
• SMILES: n1c(c(cc2cccc(c12)C(=O)O)C(F)(F)F)Cl
• Canonical SMILES: OC(=O)c1cccc2c1nc(Cl)c(c2)C(F)(F)F
• InChI: InChI=1S/C11H5ClF3NO2/c12-9-7(11(13,14)15)4-5-2-1-3-6(10(17)18)8(5)16-9/h1-4H,(H,17,18)
• InChIKey: YKEAMFLNCZRIJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(trifluoromethyl)quinoline-8-carboxylic acid
• IUPAC Traditional name: 2-chloro-3-(trifluoromethyl)quinoline-8-carboxylic acid
• Synonyms: 2-Chloro-3-(trifluoromethyl)quinoline-8-carboxylic acid

Database IDs

• MDL Number: MFCD08741362
• PubChem SID: 162087343
• PubChem CID: 11033099

CALCULATED PROPERTIES

• Acid pKa: 2.919032
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9543452
• LogD (pH = 7.4): 0.007055319
• Log P: 3.4905536
• Molar Refractivity: 59.0753 cm^3
• Polarizability: 22.45765 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true