ethyl 2-chloro-3,3,3-trifluoro-2-propanamidopropanoate

• ChemBase ID: 96217
• Molecular Formular: C8H11ClF3NO3
• Molecular Mass: 261.6260496
• Monoisotopic Mass: 261.03795556
• SMILES: N(C(C(F)(F)F)(C(=O)OCC)Cl)C(=O)CC
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(NC(=O)CC)Cl
• InChI: InChI=1S/C8H11ClF3NO3/c1-3-5(14)13-7(9,8(10,11)12)6(15)16-4-2/h3-4H2,1-2H3,(H,13,14)
• InChIKey: UANLQRANUGPALE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-3,3,3-trifluoro-2-propanamidopropanoate
• IUPAC Traditional name: ethyl 2-chloro-3,3,3-trifluoro-2-propanamidopropanoate
• Synonyms: ethyl 2-chloro-3,3,3-trifluoro-2-(propionylamino)propanoate

Database IDs

• MDL Number: MFCD00275965
• PubChem SID: 162082866
• PubChem CID: 545806

CALCULATED PROPERTIES

• Acid pKa: 6.8873467
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1825044
• LogD (pH = 7.4): 1.706075
• Log P: 2.1979246
• Molar Refractivity: 49.8672 cm^3
• Polarizability: 19.115564 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true