2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase ID: 258621
• Molecular Formular: C5H9F3N2O
• Molecular Mass: 170.1329696
• Monoisotopic Mass: 170.06669758
• SMILES: C(CNC(=O)CNC)(F)(F)F
• Canonical SMILES: CNCC(=O)NCC(F)(F)F
• InChI: InChI=1S/C5H9F3N2O/c1-9-2-4(11)10-3-5(6,7)8/h9H,2-3H2,1H3,(H,10,11)
• InChIKey: FJJRKSLJBACRHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC Traditional name: 2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide
• Synonyms: 2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide

Database IDs

• MDL Number: MFCD09935044
• PubChem SID: 164314531
• PubChem CID: 24696392

CALCULATED PROPERTIES

• Acid pKa: 8.280108
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2774603
• LogD (pH = 7.4): -1.7187141
• Log P: -0.9020091
• Molar Refractivity: 32.947 cm^3
• Polarizability: 12.303589 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.024

Product Information

• Purity: 95%