N-(5-amino-4-bromo-2-fluorophenyl)acetamide

• ChemBase ID: 97892
• Molecular Formular: C8H8BrFN2O
• Molecular Mass: 247.0643232
• Monoisotopic Mass: 245.98040311
• SMILES: N(c1c(cc(c(c1)N)Br)F)C(=O)C
• Canonical SMILES: CC(=O)Nc1cc(N)c(cc1F)Br
• InChI: InChI=1S/C8H8BrFN2O/c1-4(13)12-8-3-7(11)5(9)2-6(8)10/h2-3H,11H2,1H3,(H,12,13)
• InChIKey: ZIABKTZYXSSVSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-4-bromo-2-fluorophenyl)acetamide
• IUPAC Traditional name: N-(5-amino-4-bromo-2-fluorophenyl)acetamide
• Synonyms: N-(5-Amino-4-bromo-2-fluorophenyl)acetamide; 5-Acetamido-2-bromo-4-fluoroaniline; 5-(Acetylamino)-2-bromo-4-fluoroaniline; 5'-Amino-4'-bromo-2'-fluoroacetanilide

Database IDs

• PubChem SID: 162105007
• PubChem CID: 13563757

CALCULATED PROPERTIES

• Acid pKa: 11.979434
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2931219
• LogD (pH = 7.4): 1.2934693
• Log P: 1.2934848
• Molar Refractivity: 53.4606 cm^3
• Polarizability: 19.073696 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant