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

• ChemBase ID: 124166
• Molecular Formular: C11H7F3N2O2
• Molecular Mass: 256.1806896
• Monoisotopic Mass: 256.04596213
• SMILES: c1(c(c2cc(C(F)(F)F)ccc2nc1)N)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1N)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C11H7F3N2O2/c12-11(13,14)5-1-2-8-6(3-5)9(15)7(4-16-8)10(17)18/h1-4H,(H2,15,16)(H,17,18)
• InChIKey: KSYFZAMZMXPMQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218519
• PubChem CID: 46397728

CALCULATED PROPERTIES

• Acid pKa: 2.9441347
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9195895
• LogD (pH = 7.4): 0.84790117
• Log P: 0.91690755
• Molar Refractivity: 57.9096 cm^3
• Polarizability: 21.57337 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true