methyl 2-(trifluoroacetamido)propanoate

• ChemBase ID: 153549
• Molecular Formular: C6H8F3NO3
• Molecular Mass: 199.1278296
• Monoisotopic Mass: 199.04562778
• SMILES: CC(C(=O)OC)NC(=O)C(F)(F)F
• Canonical SMILES: COC(=O)C(NC(=O)C(F)(F)F)C
• InChI: InChI=1S/C6H8F3NO3/c1-3(4(11)13-2)10-5(12)6(7,8)9/h3H,1-2H3,(H,10,12)
• InChIKey: JMVPNAUEPQEDJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(trifluoroacetamido)propanoate
• IUPAC Traditional name: methyl 2-(trifluoroacetamido)propanoate
• Synonyms: N-Trifluoroacetyl-L-alanine methyl ester

Database IDs

• CAS Number: 25518-39-2
• MDL Number: MFCD00056334
• PubChem SID: 24900134; 162247688
• PubChem CID: 4231561

CALCULATED PROPERTIES

• Acid pKa: 4.7820816
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.07270925
• LogD (pH = 7.4): -0.41654837
• Log P: 0.518358
• Molar Refractivity: 35.7204 cm^3
• Polarizability: 13.623258 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ~98% (GC)
• Empirical Formula (Hill Notation): C6H8F3NO3