4-amino-8-(trifluoromethyl)quinoline-3-carboxylic acid

• ChemBase ID: 124445
• Molecular Formular: C11H7F3N2O2
• Molecular Mass: 256.1806896
• Monoisotopic Mass: 256.04596213
• SMILES: c1(c(c2c(c(C(F)(F)F)ccc2)nc1)N)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1N)cccc2C(F)(F)F
• InChI: InChI=1S/C11H7F3N2O2/c12-11(13,14)7-3-1-2-5-8(15)6(10(17)18)4-16-9(5)7/h1-4H,(H2,15,16)(H,17,18)
• InChIKey: AFLZKGMZZBXNDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-8-(trifluoromethyl)quinoline-3-carboxylic acid
• IUPAC Traditional name: 4-amino-8-(trifluoromethyl)quinoline-3-carboxylic acid
• Synonyms: 4-amino-8-(trifluoromethyl)quinoline-3-carboxylic acid; 4-amino-8-(trifluoromethyl)-3-quinolinecarboxylic acid

Database IDs

• CAS Number: 1049127-39-0
• MDL Number: MFCD12827505
• PubChem SID: 162218798
• PubChem CID: 43826488

CALCULATED PROPERTIES

• Acid pKa: 2.9410431
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.95884603
• LogD (pH = 7.4): 0.3377691
• Log P: 0.9726587
• Molar Refractivity: 57.9096 cm^3
• Polarizability: 21.576893 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true