N-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]acetamide

• ChemBase ID: 97647
• Molecular Formular: C10H9F3N2O4
• Molecular Mass: 278.1846696
• Monoisotopic Mass: 278.05144144
• SMILES: [N+](=O)(c1c(ccc(c1)NC(=O)C)OCC(F)(F)F)[O-]
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)[N+](=O)[O-])OCC(F)(F)F
• InChI: InChI=1S/C10H9F3N2O4/c1-6(16)14-7-2-3-9(8(4-7)15(17)18)19-5-10(11,12)13/h2-4H,5H2,1H3,(H,14,16)
• InChIKey: ZTJXKISMOXAYFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]acetamide
• IUPAC Traditional name: N-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]acetamide
• Synonyms: N-[3-Nitro-4-(2,2,2-trifluoroethoxy)phenyl]acetamide; 5-(Acetylamino)-2-(2,2,2-trifluoroethoxy)nitrobenzene; 5-Acetamido-2-(2,2,2-trifluoroethoxy)nitrobenzene; 4-(Acetylamino)-2-nitro-beta,beta,beta-trifluorophenetole; 4-Acetamido-2-nitro-beta,beta,beta; 3'-Nitro-4'-(2,2,2-trifluoroethoxy)acetanilide

Database IDs

• PubChem SID: 162104965
• PubChem CID: 71300083

CALCULATED PROPERTIES

• Acid pKa: 14.137273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9483653
• LogD (pH = 7.4): 1.9483652
• Log P: 1.9483653
• Molar Refractivity: 60.159 cm^3
• Polarizability: 21.14898 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