2-chloro-N-{4-[(difluoromethyl)sulfanyl]phenyl}acetamide

• ChemBase ID: 229225
• Molecular Formular: C9H8ClF2NOS
• Molecular Mass: 251.6807264
• Monoisotopic Mass: 250.998319
• SMILES: C(Sc1ccc(NC(=O)CCl)cc1)(F)F
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)SC(F)F
• InChI: InChI=1S/C9H8ClF2NOS/c10-5-8(14)13-6-1-3-7(4-2-6)15-9(11)12/h1-4,9H,5H2,(H,13,14)
• InChIKey: OMMVKJHVXUMRML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{4-[(difluoromethyl)sulfanyl]phenyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{4-[(difluoromethyl)sulfanyl]phenyl}acetamide
• Synonyms: 2-Chloro-N-(4-difluoromethylsulfanyl-phenyl)-acetamide

Database IDs

• MDL Number: MFCD02670624
• PubChem SID: 164285135
• PubChem CID: 2404865

CALCULATED PROPERTIES

• Acid pKa: 13.281233
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.436071
• LogD (pH = 7.4): 3.4360704
• Log P: 3.4360712
• Molar Refractivity: 58.6109 cm^3
• Polarizability: 21.533875 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 2.779

Product Information

• Purity: 95%