ethyl 4-chloro-2-(trifluoromethyl)quinoline-6-carboxylate

• ChemBase ID: 95933
• Molecular Formular: C13H9ClF3NO2
• Molecular Mass: 303.6642696
• Monoisotopic Mass: 303.02739087
• SMILES: n1c(cc(c2c1ccc(c2)C(=O)OCC)Cl)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)c(Cl)cc(n2)C(F)(F)F
• InChI: InChI=1S/C13H9ClF3NO2/c1-2-20-12(19)7-3-4-10-8(5-7)9(14)6-11(18-10)13(15,16)17/h3-6H,2H2,1H3
• InChIKey: OVKUZRAPJZZYQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-2-(trifluoromethyl)quinoline-6-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-2-(trifluoromethyl)quinoline-6-carboxylate
• Synonyms: Ethyl 4-chloro-2-(trifluoromethyl)quinoline-6-carboxylate

Database IDs

• MDL Number: MFCD00277503
• PubChem SID: 162082582
• PubChem CID: 2780666

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3589287
• LogD (pH = 7.4): 4.3589287
• Log P: 4.3589287
• Molar Refractivity: 67.1597 cm^3
• Polarizability: 26.238863 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant