2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]acetamide

• ChemBase ID: 253980
• Molecular Formular: C10H11ClFNO
• Molecular Mass: 215.6518432
• Monoisotopic Mass: 215.05131988
• SMILES: c1(c(ccc(c1)CNC(=O)CCl)F)C
• Canonical SMILES: ClCC(=O)NCc1ccc(c(c1)C)F
• InChI: InChI=1S/C10H11ClFNO/c1-7-4-8(2-3-9(7)12)6-13-10(14)5-11/h2-4H,5-6H2,1H3,(H,13,14)
• InChIKey: SXUYFXHQYKKYKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
• Synonyms: 2-chloro-N-(4-fluoro-3-methylbenzyl)acetamide

Database IDs

• MDL Number: MFCD09971338
• PubChem SID: 164309890
• PubChem CID: 25323827

CALCULATED PROPERTIES

• Acid pKa: 12.16956
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.111328
• LogD (pH = 7.4): 2.1113214
• Log P: 2.111328
• Molar Refractivity: 53.986 cm^3
• Polarizability: 20.37644 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.205

Product Information

• Purity: 95%