4-amino-7-(trifluoromethyl)quinoline-3-carboxylic acid

• ChemBase ID: 124239
• Molecular Formular: C11H7F3N2O2
• Molecular Mass: 256.1806896
• Monoisotopic Mass: 256.04596213
• SMILES: c1(c(c2c(nc1)cc(C(F)(F)F)cc2)N)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1N)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C11H7F3N2O2/c12-11(13,14)5-1-2-6-8(3-5)16-4-7(9(6)15)10(17)18/h1-4H,(H2,15,16)(H,17,18)
• InChIKey: HOWASUJRYLSSHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-7-(trifluoromethyl)quinoline-3-carboxylic acid
• IUPAC Traditional name: 4-amino-7-(trifluoromethyl)quinoline-3-carboxylic acid
• Synonyms: 4-amino-7-(trifluoromethyl)quinoline-3-carboxylic acid

Database IDs

• PubChem SID: 162218592
• PubChem CID: 45588807

CALCULATED PROPERTIES

• Acid pKa: 2.9466078
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.92520744
• LogD (pH = 7.4): 0.7282901
• Log P: 0.9290744
• Molar Refractivity: 57.9096 cm^3
• Polarizability: 21.573627 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true