2-(2H3)methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-2-[(trimethylsilyl)oxy](2H3)propanamide

• ChemBase ID: 174065
• Molecular Formular: C14H19F3N2O4Si
• Molecular Mass: 364.3923696
• Monoisotopic Mass: 364.10661829
• SMILES: c1c(c(cc(c1)NC(=O)C(O[Si](C)(C)C)(C)C)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: O=C(C(O[Si](C)(C)C)(C)C)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C14H19F3N2O4Si/c1-13(2,23-24(3,4)5)12(20)18-9-6-7-11(19(21)22)10(8-9)14(15,16)17/h6-8H,1-5H3,(H,18,20)
• InChIKey: ANJATIKVFIBNNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-2-[(trimethylsilyl)oxy](^2H₃)propanamide
• IUPAC Traditional name: 2-(^2H₃)methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-2-[(trimethylsilyl)oxy](^2H₃)propanamide
• Synonyms: 2-Methyl-N-(4-nitro-3-trifluoromethylphenyl)-2-trimethylsilyloxypropamide-d6; 2-(Methyl-d3)-N-[4-nitro-3-(trifluoromethyl)phenyl]-2-[(trimethylsilyl)oxy]propanamide-3,3,3-d3

Database IDs

• CAS Number: 223134-75-6
• PubChem SID: 164229975
• PubChem CID: 10809172

CALCULATED PROPERTIES

• Acid pKa: 12.090561
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2283
• LogD (pH = 7.4): 4.2282915
• Log P: 4.2283
• Molar Refractivity: 81.2547 cm^3
• Polarizability: 31.23503 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Light Yellow Solid
• Melting Point: 38-39°C