2-methyl-6-(trifluoromethoxy)quinoline-3-carboxylic acid

• ChemBase ID: 256307
• Molecular Formular: C12H8F3NO3
• Molecular Mass: 271.1920296
• Monoisotopic Mass: 271.04562778
• SMILES: c1(c(nc2c(c1)cc(OC(F)(F)F)cc2)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc2cc(ccc2nc1C)OC(F)(F)F
• InChI: InChI=1S/C12H8F3NO3/c1-6-9(11(17)18)5-7-4-8(19-12(13,14)15)2-3-10(7)16-6/h2-5H,1H3,(H,17,18)
• InChIKey: OCKRJOKKUFCTOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(trifluoromethoxy)quinoline-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-6-(trifluoromethoxy)quinoline-3-carboxylic acid
• Synonyms: 2-methyl-6-(trifluoromethoxy)quinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD10686845
• PubChem SID: 164312217
• PubChem CID: 28819505

CALCULATED PROPERTIES

• Acid pKa: 2.0640903
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3912717
• LogD (pH = 7.4): 0.037234038
• Log P: 1.8769873
• Molar Refractivity: 54.8973 cm^3
• Polarizability: 22.913647 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.742

Product Information

• Purity: 95%