N-(3,4,6-trifluoro-2-nitrophenyl)acetamide

• ChemBase ID: 290452
• Molecular Formular: C8H5F3N2O3
• Molecular Mass: 234.1321096
• Monoisotopic Mass: 234.02522669
• SMILES: CC(=O)Nc1c(F)cc(F)c(F)c1[N+](=O)[O-]
• Canonical SMILES: CC(=O)Nc1c(F)cc(c(c1[N+](=O)[O-])F)F
• InChI: InChI=1S/C8H5F3N2O3/c1-3(14)12-7-5(10)2-4(9)6(11)8(7)13(15)16/h2H,1H3,(H,12,14)
• InChIKey: CAJSFXVPIMWHPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4,6-trifluoro-2-nitrophenyl)acetamide
• IUPAC Traditional name: N-(3,4,6-trifluoro-2-nitrophenyl)acetamide
• Synonyms: N-(3,4,6-Trifluoro-2-nitrophenyl)acetamide

Database IDs

• CAS Number: 388-11-4
• PubChem SID: 180675983
• PubChem CID: 235936

CALCULATED PROPERTIES

• Acid pKa: 10.035084
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5790341
• LogD (pH = 7.4): 1.5780913
• Log P: 1.5790461
• Molar Refractivity: 47.8907 cm^3
• Polarizability: 16.728783 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%