methyl 2-[2-(2-chloro-6-fluorophenyl)-N-methylacetamido]acetate

• ChemBase ID: 267902
• Molecular Formular: C12H13ClFNO3
• Molecular Mass: 273.6879232
• Monoisotopic Mass: 273.05679918
• SMILES: c1(CC(=O)N(CC(=O)OC)C)c(F)cccc1Cl
• Canonical SMILES: COC(=O)CN(C(=O)Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C12H13ClFNO3/c1-15(7-12(17)18-2)11(16)6-8-9(13)4-3-5-10(8)14/h3-5H,6-7H2,1-2H3
• InChIKey: DSCAHUSPCXCKLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-(2-chloro-6-fluorophenyl)-N-methylacetamido]acetate
• IUPAC Traditional name: methyl 2-[2-(2-chloro-6-fluorophenyl)-N-methylacetamido]acetate
• Synonyms: methyl 2-[2-(2-chloro-6-fluorophenyl)-N-methylacetamido]acetate

Database IDs

• MDL Number: MFCD12643622
• PubChem SID: 164323812
• PubChem CID: 43407406

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6220276
• LogD (pH = 7.4): 1.6220276
• Log P: 1.6220276
• Molar Refractivity: 64.8561 cm^3
• Polarizability: 25.036156 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.202

Product Information

• Purity: 95%