N-[4-bromo-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide

• ChemBase ID: 50954
• Molecular Formular: C9H4BrF6NO
• Molecular Mass: 336.0285792
• Monoisotopic Mass: 334.93804507
• SMILES: c1(C(F)(F)F)c(ccc(NC(=O)C(F)(F)F)c1)Br
• Canonical SMILES: Brc1ccc(cc1C(F)(F)F)NC(=O)C(F)(F)F
• InChI: InChI=1S/C9H4BrF6NO/c10-6-2-1-4(3-5(6)8(11,12)13)17-7(18)9(14,15)16/h1-3H,(H,17,18)
• InChIKey: XGKXKFQRLMROJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-bromo-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide
• IUPAC Traditional name: N-[4-bromo-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide
• Synonyms: N-[4-Bromo-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide

Database IDs

• MDL Number: MFCD00607205
• PubChem SID: 162055717
• PubChem CID: 18995332

CALCULATED PROPERTIES

• Acid pKa: 10.641773
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.989883
• LogD (pH = 7.4): 3.9896495
• Log P: 3.989886
• Molar Refractivity: 55.5277 cm^3
• Polarizability: 19.629663 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82 °C; 80-82°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%