2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide

• ChemBase ID: 244801
• Molecular Formular: C10H10Cl2FNO
• Molecular Mass: 250.0969032
• Monoisotopic Mass: 249.01234753
• SMILES: c1(CN(C(=O)CCl)C)c(F)cccc1Cl
• Canonical SMILES: ClCC(=O)N(Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C10H10Cl2FNO/c1-14(10(15)5-11)6-7-8(12)3-2-4-9(7)13/h2-4H,5-6H2,1H3
• InChIKey: DOEZIAVDDBCIOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655258
• PubChem SID: 164300711
• PubChem CID: 2526704

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4256272
• LogD (pH = 7.4): 2.4256272
• Log P: 2.4256272
• Molar Refractivity: 58.6463 cm^3
• Polarizability: 22.402418 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 2.435

Product Information

• Purity: 95%