methyl 3,3,3-trifluoro-2-(2-fluoroacetamido)-2-hydroxypropanoate

• ChemBase ID: 96238
• Molecular Formular: C6H7F4NO4
• Molecular Mass: 233.1176928
• Monoisotopic Mass: 233.03112059
• SMILES: N(C(C(F)(F)F)(C(=O)OC)O)C(=O)CF
• Canonical SMILES: FCC(=O)NC(C(F)(F)F)(C(=O)OC)O
• InChI: InChI=1S/C6H7F4NO4/c1-15-4(13)5(14,6(8,9)10)11-3(12)2-7/h14H,2H2,1H3,(H,11,12)
• InChIKey: DNTHFIRHWBBQKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,3,3-trifluoro-2-(2-fluoroacetamido)-2-hydroxypropanoate
• IUPAC Traditional name: methyl 3,3,3-trifluoro-2-(2-fluoroacetamido)-2-hydroxypropanoate
• Synonyms: methyl 3,3,3-trifluoro-2-[(2-fluoroacetyl)amino]-2-hydroxypropanoate

Database IDs

• MDL Number: MFCD00278029
• PubChem SID: 162082887
• PubChem CID: 2781194

CALCULATED PROPERTIES

• Acid pKa: 5.866935
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.11499523
• LogD (pH = 7.4): -1.0076429
• Log P: 0.02066653
• Molar Refractivity: 36.9642 cm^3
• Polarizability: 14.413901 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true