2-(methylamino)-N-[4-(trifluoromethoxy)phenyl]acetamide hydrochloride

• ChemBase ID: 236456
• Molecular Formular: C10H12ClF3N2O2
• Molecular Mass: 284.6626896
• Monoisotopic Mass: 284.05393997
• SMILES: C(Oc1ccc(NC(=O)CNC)cc1)(F)(F)F.Cl
• Canonical SMILES: CNCC(=O)Nc1ccc(cc1)OC(F)(F)F.Cl
• InChI: InChI=1S/C10H11F3N2O2.ClH/c1-14-6-9(16)15-7-2-4-8(5-3-7)17-10(11,12)13;/h2-5,14H,6H2,1H3,(H,15,16);1H
• InChIKey: KICMPUHGBLNMCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-[4-(trifluoromethoxy)phenyl]acetamide hydrochloride
• IUPAC Traditional name: 2-(methylamino)-N-[4-(trifluoromethoxy)phenyl]acetamide hydrochloride
• Synonyms: 2-(methylamino)-N-[4-(trifluoromethoxy)phenyl]acetamide hydrochloride

Database IDs

• MDL Number: MFCD07288413
• PubChem SID: 164292366
• PubChem CID: 16196384

CALCULATED PROPERTIES

• Acid pKa: 13.7561655
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.64218545
• LogD (pH = 7.4): 1.0363233
• Log P: 2.1505184
• Molar Refractivity: 52.1256 cm^3
• Polarizability: 20.52558 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 1.776

Product Information

• Purity: 95%
• Salt Data: HCl