2-chloro-N-[2-(4-fluorophenyl)ethyl]acetamide

• ChemBase ID: 19021
• Molecular Formular: C10H11ClFNO
• Molecular Mass: 215.6518432
• Monoisotopic Mass: 215.05131988
• SMILES: C(=O)(NCCc1ccc(F)cc1)CCl
• Canonical SMILES: ClCC(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C10H11ClFNO/c11-7-10(14)13-6-5-8-1-3-9(12)4-2-8/h1-4H,5-7H2,(H,13,14)
• InChIKey: QRXAIIWZPWKFGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(4-fluorophenyl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(4-fluorophenyl)ethyl]acetamide
• Synonyms: 2-Chloro-N-[2-(4-fluoro-phenyl)-ethyl]-acetamide; 2-chloro-N-[2-(4-fluorophenyl)ethyl]acetamide

Database IDs

• CAS Number: 380346-60-1
• MDL Number: MFCD02725653
• PubChem SID: 160982328
• PubChem CID: 2384592

CALCULATED PROPERTIES

• Acid pKa: 12.302699
• 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: 20.449402 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.0

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%