2-[(4-aminophenyl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide

• ChemBase ID: 44267
• Molecular Formular: C15H13F3N2O2S
• Molecular Mass: 342.3361296
• Monoisotopic Mass: 342.06498333
• SMILES: c1(ccc(cc1)NC(=O)CSc1ccc(cc1)N)OC(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)OC(F)(F)F)CSc1ccc(cc1)N
• InChI: InChI=1S/C15H13F3N2O2S/c16-15(17,18)22-12-5-3-11(4-6-12)20-14(21)9-23-13-7-1-10(19)2-8-13/h1-8H,9,19H2,(H,20,21)
• InChIKey: ABMSHGUHYVPGLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminophenyl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
• IUPAC Traditional name: 2-[(4-aminophenyl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
• Synonyms: 2-[(4-Aminophenyl)thio]-N-[4-(trifluoromethoxy)phenyl]acetamide; 2-[(4-Aminophenyl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide

Database IDs

• CAS Number: 763126-91-6
• MDL Number: MFCD05155029
• PubChem SID: 162049030
• PubChem CID: 2783298

CALCULATED PROPERTIES

• Acid pKa: 13.887073
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7805898
• LogD (pH = 7.4): 3.804289
• Log P: 3.8046
• Molar Refractivity: 81.0971 cm^3
• Polarizability: 30.791948 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%