ethyl 4-(2-chloro-6-fluorophenyl)-6-oxo-2-(trifluoromethyl)-1,4,5,6-tetrahydropyridine-3-carboxylate

• ChemBase ID: 100226
• Molecular Formular: C15H12ClF4NO3
• Molecular Mass: 365.7072928
• Monoisotopic Mass: 365.04418381
• SMILES: N1C(=O)CC(c2c(cccc2Cl)F)C(=C1C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(NC(=O)CC1c1c(F)cccc1Cl)C(F)(F)F
• InChI: InChI=1S/C15H12ClF4NO3/c1-2-24-14(23)12-7(11-8(16)4-3-5-9(11)17)6-10(22)21-13(12)15(18,19)20/h3-5,7H,2,6H2,1H3,(H,21,22)
• InChIKey: IHICMROGSFCXGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-chloro-6-fluorophenyl)-6-oxo-2-(trifluoromethyl)-1,4,5,6-tetrahydropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4-(2-chloro-6-fluorophenyl)-6-oxo-2-(trifluoromethyl)-4,5-dihydro-1H-pyridine-3-carboxylate
• Synonyms: Ethyl 4-(2-chloro-6-fluorophenyl)-1,2,3,4-tetrahydro-6-(tfm)pyrid-2-one-5-carboxylate 97%

Database IDs

• MDL Number: MFCD00664289
• PubChem SID: 162086438
• PubChem CID: 2774327

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 11.781547
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8862247
• LogD (pH = 7.4): 2.886209
• Log P: 2.886225
• Molar Refractivity: 78.6543 cm^3
• Polarizability: 29.124275 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5

PROPERTIES

Physical Property

• Melting Point: 187-189°C

Safety Information

• Storage Warning: Irritant