N-[2-chloro-6-nitro-4-(trifluoromethoxy)phenyl]acetamide

• ChemBase ID: 98627
• Molecular Formular: C9H6ClF3N2O4
• Molecular Mass: 298.6031496
• Monoisotopic Mass: 297.99681902
• SMILES: N(c1c(cc(cc1Cl)OC(F)(F)F)[N+](=O)[O-])C(=O)C
• Canonical SMILES: CC(=O)Nc1c(Cl)cc(cc1[N+](=O)[O-])OC(F)(F)F
• InChI: InChI=1S/C9H6ClF3N2O4/c1-4(16)14-8-6(10)2-5(19-9(11,12)13)3-7(8)15(17)18/h2-3H,1H3,(H,14,16)
• InChIKey: STTLLCCNWMZSAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-chloro-6-nitro-4-(trifluoromethoxy)phenyl]acetamide
• IUPAC Traditional name: N-[2-chloro-6-nitro-4-(trifluoromethoxy)phenyl]acetamide
• Synonyms: 2'-Chloro-6'-nitro-4'-(trifluoromethoxy)acetanilide

Database IDs

• MDL Number: MFCD01631698
• PubChem SID: 162085023
• PubChem CID: 2773812

CALCULATED PROPERTIES

• Acid pKa: 11.059786
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1860955
• LogD (pH = 7.4): 3.1860063
• Log P: 3.1860967
• Molar Refractivity: 56.1208 cm^3
• Polarizability: 21.410011 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant