N-[4-nitro-3-(trifluoromethyl)phenyl]hydroxylamine

• ChemBase ID: 170996
• Molecular Formular: C7H5F3N2O3
• Molecular Mass: 222.1214096
• Monoisotopic Mass: 222.02522669
• SMILES: c1cc(c(cc1NO)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: ONc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C7H5F3N2O3/c8-7(9,10)5-3-4(11-13)1-2-6(5)12(14)15/h1-3,11,13H
• InChIKey: FEPOPFNZFBGHBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-nitro-3-(trifluoromethyl)phenyl]hydroxylamine
• IUPAC Traditional name: N-[4-nitro-3-(trifluoromethyl)phenyl]hydroxylamine
• Synonyms: N-Hydroxy-4-nitro-3-(trifluoromethyl)benzenamine; FLU-1-N-OH; N-Hydroxy-4-nitro-3-(trifluoromethyl)aniline (FLU-1-N-OH)

Database IDs

• CAS Number: 904328-95-6
• PubChem SID: 164226906
• PubChem CID: 46781844

CALCULATED PROPERTIES

• Acid pKa: 10.323537
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2993484
• LogD (pH = 7.4): 2.299345
• Log P: 2.2993484
• Molar Refractivity: 46.3436 cm^3
• Polarizability: 15.563898 Å^3
• Polar Surface Area: 78.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: VERY UNSTABLE!!

DETAILS

Toronto Research Chemicals - H948750

A metabolite of Flutamide (F598850) (FLU-1-N-OH or M3).