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

• ChemBase ID: 100186
• Molecular Formular: C9H7F3N2O3
• Molecular Mass: 248.1586896
• Monoisotopic Mass: 248.04087675
• SMILES: [N+](=O)([O-])c1cc(ccc1NC(=O)C)C(F)(F)F
• Canonical SMILES: CC(=O)Nc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C9H7F3N2O3/c1-5(15)13-7-3-2-6(9(10,11)12)4-8(7)14(16)17/h2-4H,1H3,(H,13,15)
• InChIKey: MPPIOIXQXANPRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
• Synonyms: 2'-Nitro-4'-(trifluoromethyl)acetanilide

Database IDs

• MDL Number: MFCD00115479
• PubChem SID: 162086905
• PubChem CID: 2779354

CALCULATED PROPERTIES

• Acid pKa: 11.681025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0287886
• LogD (pH = 7.4): 2.0287673
• Log P: 2.0287888
• Molar Refractivity: 54.2194 cm^3
• Polarizability: 18.573349 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant