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

• ChemBase ID: 96170
• Molecular Formular: C8H5F3N2O3
• Molecular Mass: 234.1321096
• Monoisotopic Mass: 234.02522669
• SMILES: [N+](=O)(c1c(c(c(c(c1)F)F)F)NC(=O)C)[O-]
• Canonical SMILES: CC(=O)Nc1c(cc(c(c1F)F)F)[N+](=O)[O-]
• InChI: InChI=1S/C8H5F3N2O3/c1-3(14)12-8-5(13(15)16)2-4(9)6(10)7(8)11/h2H,1H3,(H,12,14)
• InChIKey: ANGFIVJDHLSXMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3,4-trifluoro-6-nitrophenyl)acetamide
• IUPAC Traditional name: N-(2,3,4-trifluoro-6-nitrophenyl)acetamide
• Synonyms: N1-(2,3,4-trifluoro-6-nitrophenyl)acetamide

Database IDs

• MDL Number: MFCD00174323
• PubChem SID: 162082819
• PubChem CID: 2781069

CALCULATED PROPERTIES

• Acid pKa: 10.391068
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5790409
• LogD (pH = 7.4): 1.5786252
• Log P: 1.5790461
• Molar Refractivity: 48.8949 cm^3
• Polarizability: 16.725237 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true