ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoroacetamido)propanoate

• ChemBase ID: 96232
• Molecular Formular: C7H7F6NO4
• Molecular Mass: 283.1251992
• Monoisotopic Mass: 283.02792703
• SMILES: N(C(C(F)(F)F)(C(=O)OCC)O)C(=O)C(F)(F)F
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(NC(=O)C(F)(F)F)O
• InChI: InChI=1S/C7H7F6NO4/c1-2-18-4(16)5(17,7(11,12)13)14-3(15)6(8,9)10/h17H,2H2,1H3,(H,14,15)
• InChIKey: RZWSTPBCQMBLEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoroacetamido)propanoate
• IUPAC Traditional name: ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoroacetamido)propanoate
• Synonyms: ethyl 3,3,3-trifluoro-2-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate

Database IDs

• MDL Number: MFCD00278007
• PubChem SID: 162082881
• PubChem CID: 2781180

CALCULATED PROPERTIES

• Acid pKa: 1.8705953
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.49081615
• LogD (pH = 7.4): 0.30314198
• Log P: 1.4359593
• Molar Refractivity: 42.7129 cm^3
• Polarizability: 16.252941 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true