2,2,2-trifluoro-N-(4-nitrophenyl)acetamide

• ChemBase ID: 175403
• Molecular Formular: C8H5F3N2O3
• Molecular Mass: 234.1321096
• Monoisotopic Mass: 234.02522669
• SMILES: c1c(ccc(c1)NC(=O)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: O=C(C(F)(F)F)Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H5F3N2O3/c9-8(10,11)7(14)12-5-1-3-6(4-2-5)13(15)16/h1-4H,(H,12,14)
• InChIKey: BLMWCZBKCOBVAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-(4-nitrophenyl)acetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-(4-nitrophenyl)acetamide
• Synonyms: N-(p-Nitrophenyl)-2,2,2-trifluoroacetamide; 2,2,2-Trifluoro-N-(4-nitrophenyl)acetamide; 2,2,2-Trifluoro-p-nitroacetanilide; 4-Nitrotrifluoroacetanilide; N-(4-Nitrophenyl)trifluoroacetamide

Database IDs

• CAS Number: 404-27-3
• PubChem SID: 164231313
• PubChem CID: 616367

CALCULATED PROPERTIES

• Acid pKa: 10.38601
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2832637
• LogD (pH = 7.4): 2.282843
• Log P: 2.283269
• Molar Refractivity: 49.2559 cm^3
• Polarizability: 16.819191 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Solid
• Melting Point: 149-150°C