ethyl 4-hydroxy-5,7-bis(trifluoromethyl)quinoline-3-carboxylate

• ChemBase ID: 93038
• Molecular Formular: C14H9F6NO3
• Molecular Mass: 353.2165792
• Monoisotopic Mass: 353.04866247
• SMILES: n1cc(c(c2c1cc(cc2C(F)(F)F)C(F)(F)F)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)c(cc(c2)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H9F6NO3/c1-2-24-12(23)7-5-21-9-4-6(13(15,16)17)3-8(14(18,19)20)10(9)11(7)22/h3-5H,2H2,1H3,(H,21,22)
• InChIKey: JQOVUCWBEJXIOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-5,7-bis(trifluoromethyl)quinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-5,7-bis(trifluoromethyl)quinoline-3-carboxylate
• Synonyms: Ethyl 5,7-bis(trifluoromethyl)-4-hydroxyquinoline-3-carboxylate

Database IDs

• MDL Number: MFCD00269340
• PubChem SID: 162079736
• PubChem CID: 2737156

CALCULATED PROPERTIES

• Acid pKa: 10.655492
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.593308
• LogD (pH = 7.4): 4.593081
• Log P: 4.593317
• Molar Refractivity: 70.6815 cm^3
• Polarizability: 26.431664 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant