N-[2-amino-4-bromo-5-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 50732
• Molecular Formular: C9H8BrF3N2O
• Molecular Mass: 297.0718296
• Monoisotopic Mass: 295.97720955
• SMILES: c1(C(F)(F)F)cc(NC(=O)C)c(cc1Br)N
• Canonical SMILES: CC(=O)Nc1cc(c(cc1N)Br)C(F)(F)F
• InChI: InChI=1S/C9H8BrF3N2O/c1-4(16)15-8-2-5(9(11,12)13)6(10)3-7(8)14/h2-3H,14H2,1H3,(H,15,16)
• InChIKey: JFFIUMYQUMQVNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-amino-4-bromo-5-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: N-[2-amino-4-bromo-5-(trifluoromethyl)phenyl]acetamide
• Synonyms: N-[2-amino-4-bromo-5-(trifluoromethyl)phenyl]acetamide; N-[2-Amino-4-bromo-5-(trifluoromethyl)phenyl]-acetamide

Database IDs

• CAS Number: 157554-73-9
• MDL Number: MFCD09263996
• PubChem SID: 162055495
• PubChem CID: 50853272

CALCULATED PROPERTIES

• Acid pKa: 13.751384
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0284555
• LogD (pH = 7.4): 2.0286288
• Log P: 2.0286314
• Molar Refractivity: 59.2179 cm^3
• Polarizability: 20.753736 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 200 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%