2-chloro-N-[2-(2-fluorophenoxy)ethyl]-N-methylacetamide

• ChemBase ID: 260552
• Molecular Formular: C11H13ClFNO2
• Molecular Mass: 245.6778232
• Monoisotopic Mass: 245.06188456
• SMILES: C(=O)(N(CCOc1c(F)cccc1)C)CCl
• Canonical SMILES: ClCC(=O)N(CCOc1ccccc1F)C
• InChI: InChI=1S/C11H13ClFNO2/c1-14(11(15)8-12)6-7-16-10-5-3-2-4-9(10)13/h2-5H,6-8H2,1H3
• InChIKey: QIAXOTYGNHIHIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12762659
• PubChem SID: 164316462
• PubChem CID: 50988970

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7411592
• LogD (pH = 7.4): 1.7411592
• Log P: 1.7411592
• Molar Refractivity: 59.7811 cm^3
• Polarizability: 23.00643 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 2.249

Product Information

• Purity: 95%