2-{[1-(2-chloro-4-fluorophenyl)ethyl]amino}-N-methylacetamide hydrochloride

• ChemBase ID: 272133
• Molecular Formular: C11H15Cl2FN2O
• Molecular Mass: 281.1540032
• Monoisotopic Mass: 280.05454669
• SMILES: c1(c(cc(cc1)F)Cl)C(NCC(=O)NC)C.Cl
• Canonical SMILES: CNC(=O)CNC(c1ccc(cc1Cl)F)C.Cl
• InChI: InChI=1S/C11H14ClFN2O.ClH/c1-7(15-6-11(16)14-2)9-4-3-8(13)5-10(9)12;/h3-5,7,15H,6H2,1-2H3,(H,14,16);1H
• InChIKey: HHUJPOSDPVHSTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2-chloro-4-fluorophenyl)ethyl]amino}-N-methylacetamide hydrochloride
• IUPAC Traditional name: 2-{[1-(2-chloro-4-fluorophenyl)ethyl]amino}-N-methylacetamide hydrochloride
• Synonyms: 2-{[1-(2-chloro-4-fluorophenyl)ethyl]amino}-N-methylacetamide hydrochloride

Database IDs

• MDL Number: MFCD18089508
• PubChem SID: 164328043
• PubChem CID: 50988509

CALCULATED PROPERTIES

• Acid pKa: 13.94684
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.30639243
• LogD (pH = 7.4): 1.2835721
• Log P: 1.589633
• Molar Refractivity: 61.5495 cm^3
• Polarizability: 23.852404 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.782

Product Information

• Purity: 95%