2-chloro-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide

• ChemBase ID: 260561
• Molecular Formular: C11H12ClF2NO
• Molecular Mass: 247.6688864
• Monoisotopic Mass: 247.05754813
• SMILES: N(C(c1cc(c(cc1)F)F)C)(C(=O)CCl)C
• Canonical SMILES: ClCC(=O)N(C(c1ccc(c(c1)F)F)C)C
• InChI: InChI=1S/C11H12ClF2NO/c1-7(15(2)11(16)6-12)8-3-4-9(13)10(14)5-8/h3-5,7H,6H2,1-2H3
• InChIKey: DDENIFWNVVXNSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide
• IUPAC Traditional name: 2-chloro-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide
• Synonyms: 2-chloro-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide

Database IDs

• MDL Number: MFCD12798891
• PubChem SID: 164316471
• PubChem CID: 50987513

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3808596
• LogD (pH = 7.4): 2.3808596
• Log P: 2.3808596
• Molar Refractivity: 58.4767 cm^3
• Polarizability: 22.05168 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.104

Product Information

• Purity: 95%