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

• ChemBase ID: 260647
• Molecular Formular: C11H13ClFNO2
• Molecular Mass: 245.6778232
• Monoisotopic Mass: 245.06188456
• SMILES: C(=O)(NCCCOc1c(F)cccc1)CCl
• Canonical SMILES: ClCC(=O)NCCCOc1ccccc1F
• InChI: InChI=1S/C11H13ClFNO2/c12-8-11(15)14-6-3-7-16-10-5-2-1-4-9(10)13/h1-2,4-5H,3,6-8H2,(H,14,15)
• InChIKey: ZCCBCGSBIOWZQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16323830
• PubChem SID: 164316557
• PubChem CID: 52127069

CALCULATED PROPERTIES

• Acid pKa: 12.246182
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5774428
• LogD (pH = 7.4): 1.5774374
• Log P: 1.5774429
• Molar Refractivity: 59.7498 cm^3
• Polarizability: 23.006483 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.178

Product Information

• Purity: 95%