methyl 2-[(2,2,2-trifluoroethyl)amino]acetate

• ChemBase ID: 258059
• Molecular Formular: C5H8F3NO2
• Molecular Mass: 171.1177296
• Monoisotopic Mass: 171.05071316
• SMILES: C(F)(F)(F)CNCC(=O)OC
• Canonical SMILES: COC(=O)CNCC(F)(F)F
• InChI: InChI=1S/C5H8F3NO2/c1-11-4(10)2-9-3-5(6,7)8/h9H,2-3H2,1H3
• InChIKey: MGVKXMPIGPKWQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2,2,2-trifluoroethyl)amino]acetate
• IUPAC Traditional name: methyl 2-[(2,2,2-trifluoroethyl)amino]acetate
• Synonyms: methyl [(2,2,2-trifluoroethyl)amino]acetate

Database IDs

• MDL Number: MFCD11154790
• PubChem SID: 164313969
• PubChem CID: 28596013

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3860351
• LogD (pH = 7.4): 0.38609436
• Log P: 0.38609514
• Molar Refractivity: 30.9972 cm^3
• Polarizability: 11.941349 Å^3
• Polar Surface Area: 38.33 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.881

Product Information

• Purity: 95%