ethyl 2-(2,2,2-trifluoro-N-methylacetamido)acetate

• ChemBase ID: 283998
• Molecular Formular: C7H10F3NO3
• Molecular Mass: 213.1544096
• Monoisotopic Mass: 213.06127785
• SMILES: C(=O)(C(F)(F)F)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(C(=O)C(F)(F)F)C
• InChI: InChI=1S/C7H10F3NO3/c1-3-14-5(12)4-11(2)6(13)7(8,9)10/h3-4H2,1-2H3
• InChIKey: NZCQOTQXWQMKCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2,2,2-trifluoro-N-methylacetamido)acetate
• IUPAC Traditional name: ethyl 2-(2,2,2-trifluoro-N-methylacetamido)acetate
• Synonyms: ethyl 2-(2,2,2-trifluoro-N-methylacetamido)acetate

Database IDs

• MDL Number: MFCD16057083
• PubChem SID: 180669529
• PubChem CID: 54595828

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.53007776
• LogD (pH = 7.4): 0.53007776
• Log P: 0.53007776
• Molar Refractivity: 40.8718 cm^3
• Polarizability: 15.3721285 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.28

Product Information

• Purity: 95%