ethyl 2-chloro-2-[(2,6-difluorophenyl)formamido]-3,3,3-trifluoropropanoate

• ChemBase ID: 96235
• Molecular Formular: C12H9ClF5NO3
• Molecular Mass: 345.649776
• Monoisotopic Mass: 345.01911193
• SMILES: N(C(C(F)(F)F)(C(=O)OCC)Cl)C(=O)c1c(cccc1F)F
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(NC(=O)c1c(F)cccc1F)Cl
• InChI: InChI=1S/C12H9ClF5NO3/c1-2-22-10(21)11(13,12(16,17)18)19-9(20)8-6(14)4-3-5-7(8)15/h3-5H,2H2,1H3,(H,19,20)
• InChIKey: BYMHMKQKKMCNJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-2-[(2,6-difluorophenyl)formamido]-3,3,3-trifluoropropanoate
• IUPAC Traditional name: ethyl 2-chloro-2-[(2,6-difluorophenyl)formamido]-3,3,3-trifluoropropanoate
• Synonyms: ethyl 2-chloro-2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoropropanoate

Database IDs

• MDL Number: MFCD00278017
• PubChem SID: 162082884
• PubChem CID: 2781186

CALCULATED PROPERTIES

• Acid pKa: 11.197502
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6369662
• LogD (pH = 7.4): 3.6369057
• Log P: 3.6369672
• Molar Refractivity: 66.3436 cm^3
• Polarizability: 24.428833 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true