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

• ChemBase ID: 96237
• Molecular Formular: C6H7ClF3NO4
• Molecular Mass: 249.5722896
• Monoisotopic Mass: 249.00157005
• SMILES: N(C(C(F)(F)F)(C(=O)OC)O)C(=O)CCl
• Canonical SMILES: ClCC(=O)NC(C(F)(F)F)(C(=O)OC)O
• InChI: InChI=1S/C6H7ClF3NO4/c1-15-4(13)5(14,6(8,9)10)11-3(12)2-7/h14H,2H2,1H3,(H,11,12)
• InChIKey: KVJUINQSGSYVKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00278027
• PubChem SID: 162082886
• PubChem CID: 2781191

CALCULATED PROPERTIES

• Acid pKa: 5.804149
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.33173516
• LogD (pH = 7.4): -0.55377764
• Log P: 0.48416662
• Molar Refractivity: 41.7073 cm^3
• Polarizability: 16.367136 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true