ethyl 2-chloro-2-(2-chloroacetamido)-3,3,3-trifluoropropanoate

• ChemBase ID: 96218
• Molecular Formular: C7H8Cl2F3NO3
• Molecular Mass: 282.0445296
• Monoisotopic Mass: 280.98333314
• SMILES: N(C(C(F)(F)F)(C(=O)OCC)Cl)C(=O)CCl
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(NC(=O)CCl)Cl
• InChI: InChI=1S/C7H8Cl2F3NO3/c1-2-16-5(15)6(9,7(10,11)12)13-4(14)3-8/h2-3H2,1H3,(H,13,14)
• InChIKey: IRSDCYYKDISRRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-2-(2-chloroacetamido)-3,3,3-trifluoropropanoate
• IUPAC Traditional name: ethyl 2-chloro-2-(2-chloroacetamido)-3,3,3-trifluoropropanoate
• Synonyms: ethyl 2-chloro-2-[(2-chloroacetyl)amino]-3,3,3-trifluoropropanoate

Database IDs

• MDL Number: MFCD00275966
• PubChem SID: 162082867
• PubChem CID: 555141

CALCULATED PROPERTIES

• Acid pKa: 4.670198
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3931298
• LogD (pH = 7.4): 1.0980171
• Log P: 2.0347326
• Molar Refractivity: 49.9935 cm^3
• Polarizability: 19.338848 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true