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

• ChemBase ID: 100225
• Molecular Formular: C15H13BrF3NO3
• Molecular Mass: 392.1678296
• Monoisotopic Mass: 391.00308994
• SMILES: N1C(=O)CC(c2cc(ccc2)Br)C(=C1C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(NC(=O)CC1c1cccc(c1)Br)C(F)(F)F
• InChI: InChI=1S/C15H13BrF3NO3/c1-2-23-14(22)12-10(8-4-3-5-9(16)6-8)7-11(21)20-13(12)15(17,18)19/h3-6,10H,2,7H2,1H3,(H,20,21)
• InChIKey: IAXYSDQPMYUPIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00664297
• PubChem SID: 162086517
• PubChem CID: 2774315

CALCULATED PROPERTIES

• Acid pKa: 11.781892
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9082308
• LogD (pH = 7.4): 2.908215
• Log P: 2.908231
• Molar Refractivity: 81.2559 cm^3
• Polarizability: 30.338947 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-159°C

Safety Information

• Storage Warning: Irritant