N-[5-bromo-2-(trifluoromethoxy)phenyl]acetamide

• ChemBase ID: 797643
• Molecular Formular: C9H7BrF3NO2
• Molecular Mass: 298.0565896
• Monoisotopic Mass: 296.96122513
• SMILES: CC(=O)Nc1c(ccc(c1)Br)OC(F)(F)F
• Canonical SMILES: CC(=O)Nc1cc(Br)ccc1OC(F)(F)F
• InChI: InChI=1S/C9H7BrF3NO2/c1-5(15)14-7-4-6(10)2-3-8(7)16-9(11,12)13/h2-4H,1H3,(H,14,15)
• InChIKey: LKKZGGNYYLEERH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-bromo-2-(trifluoromethoxy)phenyl]acetamide
• IUPAC Traditional name: N-[5-bromo-2-(trifluoromethoxy)phenyl]acetamide
• Synonyms: N-(5-BroMo-2-(trifluoroMethoxy)phenyl)acetaMide

Database IDs

• CAS Number: 392726-69-1

CALCULATED PROPERTIES

• Acid pKa: 12.271276
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4108202
• LogD (pH = 7.4): 3.4108148
• Log P: 3.4108205
• Molar Refractivity: 51.6141 cm^3
• Polarizability: 20.385368 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%