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

• ChemBase ID: 100228
• Molecular Formular: C9H7BrF3NO
• Molecular Mass: 282.0571896
• Monoisotopic Mass: 280.96631051
• SMILES: FC(c1ccc(cc1)NC(=O)CBr)(F)F
• Canonical SMILES: BrCC(=O)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C9H7BrF3NO/c10-5-8(15)14-7-3-1-6(2-4-7)9(11,12)13/h1-4H,5H2,(H,14,15)
• InChIKey: FEOPWEWRBFPVKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[4-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: 2-bromo-N-[4-(trifluoromethyl)phenyl]acetamide
• Synonyms: 2-Bromo-N-[4-(trifluoromethyl)phenyl]acetamide; 4-[(Bromoacetyl)amino]benzotrifluoride; N-(Bromoacetyl)-4-(trifluoromethyl)aniline

Database IDs

• CAS Number: 3823-19-6
• MDL Number: MFCD00662747
• PubChem SID: 162086439
• PubChem CID: 2773252

CALCULATED PROPERTIES

• Acid pKa: 13.632347
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8116438
• LogD (pH = 7.4): 2.8116436
• Log P: 2.8116438
• Molar Refractivity: 54.6314 cm^3
• Polarizability: 19.493168 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-158°C

Safety Information

• Storage Warning: Irritant/Light Sensitive