N-[2,6-dibromo-4-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 100673
• Molecular Formular: C9H6Br2F3NO
• Molecular Mass: 360.9532496
• Monoisotopic Mass: 358.87682248
• SMILES: FC(c1cc(c(c(c1)Br)NC(=O)C)Br)(F)F
• Canonical SMILES: CC(=O)Nc1c(Br)cc(cc1Br)C(F)(F)F
• InChI: InChI=1S/C9H6Br2F3NO/c1-4(16)15-8-6(10)2-5(3-7(8)11)9(12,13)14/h2-3H,1H3,(H,15,16)
• InChIKey: XLGYGENOYAHHIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2,6-dibromo-4-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: N-[2,6-dibromo-4-(trifluoromethyl)phenyl]acetamide
• Synonyms: 2',6'-Dibromo-4'-(trifluoromethyl)acetanilide

Database IDs

• MDL Number: MFCD03094553
• PubChem SID: 162087355
• PubChem CID: 2773963

CALCULATED PROPERTIES

• Acid pKa: 12.1893015
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6263099
• LogD (pH = 7.4): 3.6263032
• Log P: 3.6263099
• Molar Refractivity: 62.1403 cm^3
• Polarizability: 22.797075 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant