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

• ChemBase ID: 265073
• Molecular Formular: C4H7F3N2O
• Molecular Mass: 156.1063896
• Monoisotopic Mass: 156.05104751
• SMILES: C(CNC(=O)CN)(F)(F)F
• Canonical SMILES: NCC(=O)NCC(F)(F)F
• InChI: InChI=1S/C4H7F3N2O/c5-4(6,7)2-9-3(10)1-8/h1-2,8H2,(H,9,10)
• InChIKey: ACUOJJBRHCFOKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09944516
• PubChem SID: 164320983
• PubChem CID: 24705143

CALCULATED PROPERTIES

• Acid pKa: 9.285735
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2333682
• LogD (pH = 7.4): -1.5934305
• Log P: -1.1675074
• Molar Refractivity: 28.1724 cm^3
• Polarizability: 10.556516 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 37°C
• Hydrophobicity(logP): -0.812

Product Information

• Purity: 95%