ethyl 2-chloro-3,3,3-trifluoro-2-(2-fluoroacetamido)propanoate

• ChemBase ID: 96239
• Molecular Formular: C7H8ClF4NO3
• Molecular Mass: 265.5899328
• Monoisotopic Mass: 265.01288368
• SMILES: N(C(C(F)(F)F)(C(=O)OCC)Cl)C(=O)CF
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(NC(=O)CF)Cl
• InChI: InChI=1S/C7H8ClF4NO3/c1-2-16-5(15)6(8,7(10,11)12)13-4(14)3-9/h2-3H2,1H3,(H,13,14)
• InChIKey: HWXLGVLMENNNDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-3,3,3-trifluoro-2-(2-fluoroacetamido)propanoate
• IUPAC Traditional name: ethyl 2-chloro-3,3,3-trifluoro-2-(2-fluoroacetamido)propanoate
• Synonyms: ethyl 2-chloro-3,3,3-trifluoro-2-[(2-fluoroacetyl)amino]propanoate

Database IDs

• MDL Number: MFCD00278030
• PubChem SID: 162082888
• PubChem CID: 2781197

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 0.9482108
• LogD (pH = 7.4): 0.63514364
• Log P: 1.5712326
• Molar Refractivity: 45.2504 cm^3
• Polarizability: 17.361032 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 4.712224
• H Acceptors: 2