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

• ChemBase ID: 253921
• Molecular Formular: C11H12Cl2FNO
• Molecular Mass: 264.1234832
• Monoisotopic Mass: 263.02799759
• SMILES: c1(CN(C(=O)C(Cl)C)C)c(F)cccc1Cl
• Canonical SMILES: CC(C(=O)N(Cc1c(F)cccc1Cl)C)Cl
• InChI: InChI=1S/C11H12Cl2FNO/c1-7(12)11(16)15(2)6-8-9(13)4-3-5-10(8)14/h3-5,7H,6H2,1-2H3
• InChIKey: SWAFHAYXYJNDSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12177083
• PubChem SID: 164309831
• PubChem CID: 43415463

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9943917
• LogD (pH = 7.4): 2.9943917
• Log P: 2.9943917
• Molar Refractivity: 63.1402 cm^3
• Polarizability: 24.221283 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.964

Product Information

• Purity: 95%