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

• ChemBase ID: 259915
• Molecular Formular: C4H8ClF3N2O
• Molecular Mass: 192.5673296
• Monoisotopic Mass: 192.02772523
• SMILES: C(CNC(=O)CN)(F)(F)F.Cl
• Canonical SMILES: NCC(=O)NCC(F)(F)F.Cl
• InChI: InChI=1S/C4H7F3N2O.ClH/c5-4(6,7)2-9-3(10)1-8;/h1-2,8H2,(H,9,10);1H
• InChIKey: DBNFKWRZLGVLSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197070
• PubChem SID: 164315825
• PubChem CID: 42913698

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: 184 - 186°C
• Hydrophobicity(logP): -0.317

Product Information

• Purity: 95%