N-[4-bromo-2-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 99625
• Molecular Formular: C9H7BrF3NO
• Molecular Mass: 282.0571896
• Monoisotopic Mass: 280.96631051
• SMILES: N(c1c(cc(cc1)Br)C(F)(F)F)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1C(F)(F)F)Br
• InChI: InChI=1S/C9H7BrF3NO/c1-5(15)14-8-3-2-6(10)4-7(8)9(11,12)13/h2-4H,1H3,(H,14,15)
• InChIKey: NJOVPNJSJCCCEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-bromo-2-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: N-[4-bromo-2-(trifluoromethyl)phenyl]acetamide
• Synonyms: 4'-Bromo-2'-(trifluoromethyl)acetanilide

Database IDs

• MDL Number: MFCD00672936
• PubChem SID: 162085888
• PubChem CID: 2773417

CALCULATED PROPERTIES

• Acid pKa: 12.938808
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8575573
• LogD (pH = 7.4): 2.857556
• Log P: 2.8575573
• Molar Refractivity: 54.5175 cm^3
• Polarizability: 19.572159 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant