2-chloro-N-{[4-(difluoromethoxy)-3-methoxyphenyl]methyl}-N-methylacetamide

• ChemBase ID: 251480
• Molecular Formular: C12H14ClF2NO3
• Molecular Mass: 293.6942664
• Monoisotopic Mass: 293.06302743
• SMILES: C(=O)(N(Cc1cc(c(OC(F)F)cc1)OC)C)CCl
• Canonical SMILES: ClCC(=O)N(Cc1ccc(c(c1)OC)OC(F)F)C
• InChI: InChI=1S/C12H14ClF2NO3/c1-16(11(17)6-13)7-8-3-4-9(19-12(14)15)10(5-8)18-2/h3-5,12H,6-7H2,1-2H3
• InChIKey: RABJGVJKEXOTPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[4-(difluoromethoxy)-3-methoxyphenyl]methyl}-N-methylacetamide
• IUPAC Traditional name: 2-chloro-N-{[4-(difluoromethoxy)-3-methoxyphenyl]methyl}-N-methylacetamide
• Synonyms: 2-chloro-N-[4-(difluoromethoxy)-3-methoxybenzyl]-N-methylacetamide

Database IDs

• MDL Number: MFCD07850220
• PubChem SID: 164307390
• PubChem CID: 9115241

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2902966
• LogD (pH = 7.4): 2.2902966
• Log P: 2.2902966
• Molar Refractivity: 66.5604 cm^3
• Polarizability: 25.433023 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.683

Product Information

• Purity: 95%