ethyl 2-chloro-2-[(2,4-dichlorophenyl)formamido]-3,3,3-trifluoropropanoate

• ChemBase ID: 96233
• Molecular Formular: C12H9Cl3F3NO3
• Molecular Mass: 378.5589696
• Monoisotopic Mass: 376.96001085
• SMILES: N(C(C(F)(F)F)(C(=O)OCC)Cl)C(=O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(NC(=O)c1ccc(cc1Cl)Cl)Cl
• InChI: InChI=1S/C12H9Cl3F3NO3/c1-2-22-10(21)11(15,12(16,17)18)19-9(20)7-4-3-6(13)5-8(7)14/h3-5H,2H2,1H3,(H,19,20)
• InChIKey: VUUNEWFAARABGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-2-[(2,4-dichlorophenyl)formamido]-3,3,3-trifluoropropanoate
• IUPAC Traditional name: ethyl 2-chloro-2-[(2,4-dichlorophenyl)formamido]-3,3,3-trifluoropropanoate
• Synonyms: ethyl 2-chloro-2-[(2,4-dichlorobenzoyl)amino]-3,3,3-trifluoropropanoate

Database IDs

• MDL Number: MFCD00278015
• PubChem SID: 162082882
• PubChem CID: 2781181

CALCULATED PROPERTIES

• Acid pKa: 12.842123
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5596523
• LogD (pH = 7.4): 4.5596514
• Log P: 4.559653
• Molar Refractivity: 75.5204 cm^3
• Polarizability: 28.610159 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true