2-chloro-N-[3-(4-fluorophenoxy)propyl]-N-methylacetamide

• ChemBase ID: 260687
• Molecular Formular: C12H15ClFNO2
• Molecular Mass: 259.7044032
• Monoisotopic Mass: 259.07753463
• SMILES: C(=O)(N(CCCOc1ccc(F)cc1)C)CCl
• Canonical SMILES: ClCC(=O)N(CCCOc1ccc(cc1)F)C
• InChI: InChI=1S/C12H15ClFNO2/c1-15(12(16)9-13)7-2-8-17-11-5-3-10(14)4-6-11/h3-6H,2,7-9H2,1H3
• InChIKey: STJIZAGLTYLJTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(4-fluorophenoxy)propyl]-N-methylacetamide
• IUPAC Traditional name: 2-chloro-N-[3-(4-fluorophenoxy)propyl]-N-methylacetamide
• Synonyms: 2-chloro-N-[3-(4-fluorophenoxy)propyl]-N-methylacetamide

Database IDs

• MDL Number: MFCD16487292
• PubChem SID: 164316597
• PubChem CID: 54592497

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8011189
• LogD (pH = 7.4): 1.8011189
• Log P: 1.8011189
• Molar Refractivity: 64.6465 cm^3
• Polarizability: 24.828962 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.75

Product Information

• Purity: 95%