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

• ChemBase ID: 252393
• Molecular Formular: C11H13ClFNO
• Molecular Mass: 229.6784232
• Monoisotopic Mass: 229.06696994
• SMILES: N(C(=O)CCl)(C(c1ccc(cc1)F)C)C
• Canonical SMILES: ClCC(=O)N(C(c1ccc(cc1)F)C)C
• InChI: InChI=1S/C11H13ClFNO/c1-8(14(2)11(15)7-12)9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3
• InChIKey: CGHDTEQFSRLNFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09403618
• PubChem SID: 164308303
• PubChem CID: 42926975

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2381577
• LogD (pH = 7.4): 2.2381577
• Log P: 2.2381577
• Molar Refractivity: 58.2603 cm^3
• Polarizability: 22.272942 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.031

Product Information

• Purity: 95%