N-[2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]acetamide

• ChemBase ID: 97650
• Molecular Formular: C10H9F3N2O4
• Molecular Mass: 278.1846696
• Monoisotopic Mass: 278.05144144
• SMILES: N(c1ccc(cc1[N+](=O)[O-])OCC(F)(F)F)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1[N+](=O)[O-])OCC(F)(F)F
• InChI: InChI=1S/C10H9F3N2O4/c1-6(16)14-8-3-2-7(4-9(8)15(17)18)19-5-10(11,12)13/h2-4H,5H2,1H3,(H,14,16)
• InChIKey: SJSQNQIDPZDPOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]acetamide
• IUPAC Traditional name: N-[2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]acetamide
• Synonyms: N-[2-Nitro-4-(2,2,2-trifluoroethoxy)phenyl]acetamide; 2-Acetamido-5-(2,2,2-trifluoroethoxy)nitrobenzene; 2'-Nitro-4'-(2,2,2-trifluoroethoxy)acetanilide

Database IDs

• PubChem SID: 162105073
• PubChem CID: 20131390

CALCULATED PROPERTIES

• Acid pKa: 11.918243
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9483652
• LogD (pH = 7.4): 1.9483528
• Log P: 1.9483653
• Molar Refractivity: 60.159 cm^3
• Polarizability: 21.14857 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant