ethyl 4-chloro-7-(trifluoromethyl)quinoline-3-carboxylate

• ChemBase ID: 807604
• Molecular Formular: C13H9ClF3NO2
• Molecular Mass: 303.6642696
• Monoisotopic Mass: 303.02739087
• SMILES: c1(cc2c(cc1)c(c(cn2)C(=O)OCC)Cl)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Cl)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C13H9ClF3NO2/c1-2-20-12(19)9-6-18-10-5-7(13(15,16)17)3-4-8(10)11(9)14/h3-6H,2H2,1H3
• InChIKey: SKBIFKCXMGRLLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-7-(trifluoromethyl)quinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-7-(trifluoromethyl)quinoline-3-carboxylate
• Synonyms: 4-CHLORO-7-TRIFLUOROMETHYLQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 21168-42-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.973046
• LogD (pH = 7.4): 3.9730783
• Log P: 3.9730785
• Molar Refractivity: 67.5317 cm^3
• Polarizability: 26.25108 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%