2-(methylamino)-N-(2,3,4-trifluorophenyl)acetamide hydrochloride

• ChemBase ID: 233176
• Molecular Formular: C9H10ClF3N2O
• Molecular Mass: 254.6367096
• Monoisotopic Mass: 254.04337529
• SMILES: c1(c(c(ccc1NC(=O)CNC)F)F)F.Cl
• Canonical SMILES: CNCC(=O)Nc1ccc(c(c1F)F)F.Cl
• InChI: InChI=1S/C9H9F3N2O.ClH/c1-13-4-7(15)14-6-3-2-5(10)8(11)9(6)12;/h2-3,13H,4H2,1H3,(H,14,15);1H
• InChIKey: YGMNVBKXWPIPDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-(2,3,4-trifluorophenyl)acetamide hydrochloride
• IUPAC Traditional name: 2-(methylamino)-N-(2,3,4-trifluorophenyl)acetamide hydrochloride
• Synonyms: 2-(methylamino)-N-(2,3,4-trifluorophenyl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD07286586
• PubChem SID: 164289086
• PubChem CID: 16243503

CALCULATED PROPERTIES

• Acid pKa: 11.450431
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.583596
• LogD (pH = 7.4): 0.11689056
• Log P: 1.1475126
• Molar Refractivity: 49.7045 cm^3
• Polarizability: 17.858591 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 243°C
• Hydrophobicity(logP): 0.66

Product Information

• Purity: 95%
• Salt Data: HCl