N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(methylamino)acetamide hydrochloride

• ChemBase ID: 233200
• Molecular Formular: C10H11Cl2F3N2O
• Molecular Mass: 303.1083496
• Monoisotopic Mass: 302.020053
• SMILES: c1(C(F)(F)F)c(ccc(c1)NC(=O)CNC)Cl.Cl
• Canonical SMILES: CNCC(=O)Nc1ccc(c(c1)C(F)(F)F)Cl.Cl
• InChI: InChI=1S/C10H10ClF3N2O.ClH/c1-15-5-9(17)16-6-2-3-8(11)7(4-6)10(12,13)14;/h2-4,15H,5H2,1H3,(H,16,17);1H
• InChIKey: DCUFCYLZYJMZKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(methylamino)acetamide hydrochloride
• IUPAC Traditional name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(methylamino)acetamide hydrochloride
• Synonyms: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(methylamino)acetamide hydrochloride

Database IDs

• MDL Number: MFCD08448135
• PubChem SID: 164289110
• PubChem CID: 20847925

CALCULATED PROPERTIES

• Acid pKa: 13.282383
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.57640994
• LogD (pH = 7.4): 1.1082046
• Log P: 2.2013
• Molar Refractivity: 59.8338 cm^3
• Polarizability: 21.738909 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.528

Product Information

• Purity: 95%
• Salt Data: HCl