ethyl 2-chloro-3,3,3-trifluoro-2-{[3-(trifluoromethyl)phenyl]formamido}propanoate

• ChemBase ID: 96236
• Molecular Formular: C13H10ClF6NO3
• Molecular Mass: 377.6668192
• Monoisotopic Mass: 377.02534019
• SMILES: N(C(C(F)(F)F)(C(=O)OCC)Cl)C(=O)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(NC(=O)c1cccc(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C13H10ClF6NO3/c1-2-24-10(23)11(14,13(18,19)20)21-9(22)7-4-3-5-8(6-7)12(15,16)17/h3-6H,2H2,1H3,(H,21,22)
• InChIKey: BPKQIAFJHQFQMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-3,3,3-trifluoro-2-{[3-(trifluoromethyl)phenyl]formamido}propanoate
• IUPAC Traditional name: ethyl 2-chloro-3,3,3-trifluoro-2-{[3-(trifluoromethyl)phenyl]formamido}propanoate
• Synonyms: ethyl 2-chloro-3,3,3-trifluoro-2-{[3-(trifluoromethyl)benzoyl]amino}propanoate

Database IDs

• MDL Number: MFCD00278018
• PubChem SID: 162082885
• PubChem CID: 2781189

CALCULATED PROPERTIES

• Acid pKa: 13.816801
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2294116
• LogD (pH = 7.4): 4.2294116
• Log P: 4.2294116
• Molar Refractivity: 71.8845 cm^3
• Polarizability: 26.212427 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true