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

• ChemBase ID: 246250
• Molecular Formular: C7H12F3NO2
• Molecular Mass: 199.1708896
• Monoisotopic Mass: 199.08201329
• SMILES: C(CNC(C(=O)OC)(C)C)(F)(F)F
• Canonical SMILES: COC(=O)C(NCC(F)(F)F)(C)C
• InChI: InChI=1S/C7H12F3NO2/c1-6(2,5(12)13-3)11-4-7(8,9)10/h11H,4H2,1-3H3
• InChIKey: GTTFZTIGJMHCRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12775993
• PubChem SID: 164302160
• PubChem CID: 60997980

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3875394
• LogD (pH = 7.4): 1.3876241
• Log P: 1.3876252
• Molar Refractivity: 40.2044 cm^3
• Polarizability: 15.465215 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.004

Product Information

• Purity: 95%