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

• ChemBase ID: 247501
• Molecular Formular: C11H13ClFNO2
• Molecular Mass: 245.6778232
• Monoisotopic Mass: 245.06188456
• SMILES: C(=O)(N(Cc1cc(c(cc1)OC)F)C)CCl
• Canonical SMILES: ClCC(=O)N(Cc1ccc(c(c1)F)OC)C
• InChI: InChI=1S/C11H13ClFNO2/c1-14(11(15)6-12)7-8-3-4-10(16-2)9(13)5-8/h3-5H,6-7H2,1-2H3
• InChIKey: UHZAUBGPJYHEQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655434
• PubChem SID: 164303411
• PubChem CID: 2560599

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6639113
• LogD (pH = 7.4): 1.6639113
• Log P: 1.6639113
• Molar Refractivity: 60.3047 cm^3
• Polarizability: 23.001976 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.581

Product Information

• Purity: 95%