3-methyl-2-[(2,2,2-trifluoroethyl)amino]butanamide hydrochloride

• ChemBase ID: 282771
• Molecular Formular: C7H14ClF3N2O
• Molecular Mass: 234.6470696
• Monoisotopic Mass: 234.07467542
• SMILES: C(CNC(C(=O)N)C(C)C)(F)(F)F.Cl
• Canonical SMILES: CC(C(C(=O)N)NCC(F)(F)F)C.Cl
• InChI: InChI=1S/C7H13F3N2O.ClH/c1-4(2)5(6(11)13)12-3-7(8,9)10;/h4-5,12H,3H2,1-2H3,(H2,11,13);1H
• InChIKey: LOCFAQMARXRUGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-[(2,2,2-trifluoroethyl)amino]butanamide hydrochloride
• IUPAC Traditional name: 3-methyl-2-[(2,2,2-trifluoroethyl)amino]butanamide hydrochloride
• Synonyms: 3-methyl-2-[(2,2,2-trifluoroethyl)amino]butanamide hydrochloride

Database IDs

• MDL Number: MFCD20441663
• PubChem SID: 180668302
• PubChem CID: 54595507

CALCULATED PROPERTIES

• Acid pKa: 14.184392
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8615899
• LogD (pH = 7.4): 0.889155
• Log P: 0.8895179
• Molar Refractivity: 41.5398 cm^3
• Polarizability: 15.843871 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.5

Product Information

• Purity: 95%