2-chloro-N-[2-(3-fluorophenoxy)ethyl]acetamide

• ChemBase ID: 260550
• Molecular Formular: C10H11ClFNO2
• Molecular Mass: 231.6512432
• Monoisotopic Mass: 231.0462345
• SMILES: C(=O)(NCCOc1cc(F)ccc1)CCl
• Canonical SMILES: ClCC(=O)NCCOc1cccc(c1)F
• InChI: InChI=1S/C10H11ClFNO2/c11-7-10(14)13-4-5-15-9-3-1-2-8(12)6-9/h1-3,6H,4-5,7H2,(H,13,14)
• InChIKey: GCBHQMNFXYMRTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(3-fluorophenoxy)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(3-fluorophenoxy)ethyl]acetamide
• Synonyms: 2-chloro-N-[2-(3-fluorophenoxy)ethyl]acetamide

Database IDs

• MDL Number: MFCD16316213
• PubChem SID: 164316460
• PubChem CID: 50989430

CALCULATED PROPERTIES

• Acid pKa: 12.0088825
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.517483
• LogD (pH = 7.4): 1.5174736
• Log P: 1.5174831
• Molar Refractivity: 54.8844 cm^3
• Polarizability: 21.18635 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.048

Product Information

• Purity: 95%