2-(methylamino)-N-[2-(trifluoromethyl)phenyl]acetamide hydrochloride

• ChemBase ID: 233959
• Molecular Formular: C10H12ClF3N2O
• Molecular Mass: 268.6632896
• Monoisotopic Mass: 268.05902535
• SMILES: C(c1c(NC(=O)CNC)cccc1)(F)(F)F.Cl
• Canonical SMILES: CNCC(=O)Nc1ccccc1C(F)(F)F.Cl
• InChI: InChI=1S/C10H11F3N2O.ClH/c1-14-6-9(16)15-8-5-3-2-4-7(8)10(11,12)13;/h2-5,14H,6H2,1H3,(H,15,16);1H
• InChIKey: FPQWJEUCQZPZAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445329
• PubChem SID: 164289869
• PubChem CID: 42913514

CALCULATED PROPERTIES

• Acid pKa: 12.315925
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1588469
• LogD (pH = 7.4): 0.53371745
• Log P: 1.5972552
• Molar Refractivity: 55.029 cm^3
• Polarizability: 19.743877 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.475

Product Information

• Purity: 95%
• Salt Data: HCl