N-[4-bromo-2-nitro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide

• ChemBase ID: 50957
• Molecular Formular: C9H3BrF6N2O3
• Molecular Mass: 381.0261392
• Monoisotopic Mass: 379.92312329
• SMILES: c1([N+](=O)[O-])c(cc(C(F)(F)F)c(c1)Br)NC(=O)C(F)(F)F
• Canonical SMILES: Brc1cc([N+](=O)[O-])c(cc1C(F)(F)F)NC(=O)C(F)(F)F
• InChI: InChI=1S/C9H3BrF6N2O3/c10-4-2-6(18(20)21)5(1-3(4)8(11,12)13)17-7(19)9(14,15)16/h1-2H,(H,17,19)
• InChIKey: PVDJYCKTHFOWDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-bromo-2-nitro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide
• IUPAC Traditional name: N-[4-bromo-2-nitro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide
• Synonyms: N-[4-Bromo-2-nitro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide

Database IDs

• CAS Number: 156425-51-3
• MDL Number: MFCD14584783
• PubChem SID: 162055720
• PubChem CID: 18995328

CALCULATED PROPERTIES

• Acid pKa: 9.445358
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9298234
• LogD (pH = 7.4): 3.9261703
• Log P: 3.9298701
• Molar Refractivity: 62.8524 cm^3
• Polarizability: 21.87016 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110 °C; 108-110°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%