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

• ChemBase ID: 98410
• Molecular Formular: C9H7ClF3NOS
• Molecular Mass: 269.6711896
• Monoisotopic Mass: 268.98889719
• SMILES: N(c1ccc(cc1)SC(F)(F)F)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)SC(F)(F)F
• InChI: InChI=1S/C9H7ClF3NOS/c10-5-8(15)14-6-1-3-7(4-2-6)16-9(11,12)13/h1-4H,5H2,(H,14,15)
• InChIKey: QCBZCIGRFCJKGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{4-[(trifluoromethyl)sulfanyl]phenyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{4-[(trifluoromethyl)sulfanyl]phenyl}acetamide
• Synonyms: 2-Chloro-N-{4-[(trifluoromethyl)sulphanyl]phenyl}acetamide; 2-Chloro-N-{4-[(trifluoromethyl)thio]phenyl}acetamide

Database IDs

• PubChem SID: 162105213
• PubChem CID: 4424419

CALCULATED PROPERTIES

• Acid pKa: 13.158529
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7170262
• LogD (pH = 7.4): 3.7170255
• Log P: 3.7170262
• Molar Refractivity: 58.6597 cm^3
• Polarizability: 21.431223 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant