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

• ChemBase ID: 261505
• Molecular Formular: C5H10ClF3N2O
• Molecular Mass: 206.5939096
• Monoisotopic Mass: 206.04337529
• SMILES: C(CNC(=O)C(N)C)(F)(F)F.Cl
• Canonical SMILES: CC(C(=O)NCC(F)(F)F)N.Cl
• InChI: InChI=1S/C5H9F3N2O.ClH/c1-3(9)4(11)10-2-5(6,7)8;/h3H,2,9H2,1H3,(H,10,11);1H
• InChIKey: HFUCVVCJXREYJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912907
• PubChem SID: 164317415
• PubChem CID: 45791817

CALCULATED PROPERTIES

• Acid pKa: 9.490692
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8311112
• LogD (pH = 7.4): -1.2193772
• Log P: -0.5777152
• Molar Refractivity: 32.6663 cm^3
• Polarizability: 12.303589 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): -0.503

Product Information

• Purity: 95%