N-(5-bromo-2-fluoro-3-nitrophenyl)acetamide

• ChemBase ID: 97842
• Molecular Formular: C8H6BrFN2O3
• Molecular Mass: 277.0472432
• Monoisotopic Mass: 275.95458228
• SMILES: O=C(C)Nc1cc(cc(c1F)[N+](=O)[O-])Br
• Canonical SMILES: CC(=O)Nc1cc(Br)cc(c1F)[N+](=O)[O-]
• InChI: InChI=1S/C8H6BrFN2O3/c1-4(13)11-6-2-5(9)3-7(8(6)10)12(14)15/h2-3H,1H3,(H,11,13)
• InChIKey: LLVZYBUNUQDKML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromo-2-fluoro-3-nitrophenyl)acetamide
• IUPAC Traditional name: N-(5-bromo-2-fluoro-3-nitrophenyl)acetamide
• Synonyms: N-(5-Bromo-2-fluoro-3-nitrophenyl)acetamide; 3-Acetamido-5-bromo-2-fluoronitrobenzene; 5'-Bromo-2'-fluoro-3'-nitroacetanilide

Database IDs

• PubChem SID: 162104990
• PubChem CID: 71300088

CALCULATED PROPERTIES

• Acid pKa: 11.656832
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0623946
• LogD (pH = 7.4): 2.0623722
• Log P: 2.0623949
• Molar Refractivity: 56.0849 cm^3
• Polarizability: 20.037539 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive