2-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide

• ChemBase ID: 246899
• Molecular Formular: C12H15ClFNO2
• Molecular Mass: 259.7044032
• Monoisotopic Mass: 259.07753463
• SMILES: C(=O)(N(Cc1cc(c(cc1)OC)F)CC)CCl
• Canonical SMILES: CCN(C(=O)CCl)Cc1ccc(c(c1)F)OC
• InChI: InChI=1S/C12H15ClFNO2/c1-3-15(12(16)7-13)8-9-4-5-11(17-2)10(14)6-9/h4-6H,3,7-8H2,1-2H3
• InChIKey: KELOHOBIZRIMAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide
• Synonyms: 2-chloro-N-ethyl-N-(3-fluoro-4-methoxybenzyl)acetamide

Database IDs

• MDL Number: MFCD06655364
• PubChem SID: 164302809
• PubChem CID: 4961984

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0207193
• LogD (pH = 7.4): 2.0207193
• Log P: 2.0207193
• Molar Refractivity: 65.0533 cm^3
• Polarizability: 24.824907 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.11

Product Information

• Purity: 95%