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

• ChemBase ID: 241290
• Molecular Formular: C10H10ClF2NO
• Molecular Mass: 233.6423064
• Monoisotopic Mass: 233.04189807
• SMILES: c1(c(cc(cc1)F)F)C(NC(=O)CCl)C
• Canonical SMILES: ClCC(=O)NC(c1ccc(cc1F)F)C
• InChI: InChI=1S/C10H10ClF2NO/c1-6(14-10(15)5-11)8-3-2-7(12)4-9(8)13/h2-4,6H,5H2,1H3,(H,14,15)
• InChIKey: BOFNYQXSXAJQLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06364950
• PubChem SID: 164297200
• PubChem CID: 4961596

CALCULATED PROPERTIES

• Acid pKa: 10.069945
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1571732
• LogD (pH = 7.4): 2.1563618
• Log P: 2.1571836
• Molar Refractivity: 53.58 cm^3
• Polarizability: 20.243055 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.158

Product Information

• Purity: 95%