2-chloro-N-[2-(2-fluorophenyl)ethyl]acetamide

• ChemBase ID: 251670
• Molecular Formular: C10H11ClFNO
• Molecular Mass: 215.6518432
• Monoisotopic Mass: 215.05131988
• SMILES: C(=O)(NCCc1c(F)cccc1)CCl
• Canonical SMILES: ClCC(=O)NCCc1ccccc1F
• InChI: InChI=1S/C10H11ClFNO/c11-7-10(14)13-6-5-8-3-1-2-4-9(8)12/h1-4H,5-7H2,(H,13,14)
• InChIKey: XBNGNMADANFLKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(2-fluorophenyl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(2-fluorophenyl)ethyl]acetamide
• Synonyms: 2-chloro-N-[2-(2-fluorophenyl)ethyl]acetamide

Database IDs

• CAS Number: 141463-68-5
• MDL Number: MFCD07852048
• PubChem SID: 164307580
• PubChem CID: 9118356

CALCULATED PROPERTIES

• Acid pKa: 12.302935
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8865677
• LogD (pH = 7.4): 1.886563
• Log P: 1.8865678
• Molar Refractivity: 53.6998 cm^3
• Polarizability: 20.449308 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.775

Product Information

• Purity: 95%