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

• ChemBase ID: 233123
• Molecular Formular: C10H11ClFNO
• Molecular Mass: 215.6518432
• Monoisotopic Mass: 215.05131988
• SMILES: N(C(=O)CCl)C(c1ccc(cc1)F)C
• Canonical SMILES: ClCC(=O)NC(c1ccc(cc1)F)C
• InChI: InChI=1S/C10H11ClFNO/c1-7(13-10(14)6-11)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,13,14)
• InChIKey: RAKOSWBWXGXGRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06654989
• PubChem SID: 164289033
• PubChem CID: 3325933

CALCULATED PROPERTIES

• Acid pKa: 11.10997
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0144806
• LogD (pH = 7.4): 2.0144067
• Log P: 2.0144815
• Molar Refractivity: 53.3636 cm^3
• Polarizability: 20.447079 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 2.015

Product Information

• Purity: 95%