Details
| Stereochemistry | ACHIRAL |
| Molecular Formula | C7H5F3N2O2 |
| Molecular Weight | 206.122 |
| Optical Activity | NONE |
| Defined Stereocenters | 0 / 0 |
| E/Z Centers | 0 |
| Charge | 0 |
SHOW SMILES / InChI
SMILES
NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
InChI
InChIKey=UTKUVRNVYFTEHF-UHFFFAOYSA-N
InChI=1S/C7H5F3N2O2/c8-7(9,10)5-3-4(11)1-2-6(5)12(13)14/h1-3H,11H2
4-Nitro-3-trifluoromethylaniline is one of the two main products of flutamide metabolism in human liver microsomes. Also, it is a major urinary metabolite of S-1 [3-(4-fluorophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-propanamide] - a member of a series of potent selective androgen receptor modulators.
Approval Year
PubMed
| Title | Date | PubMed |
|---|---|---|
| Hydrogen bonding in C-substituted nitroanilines: molecular ladders in 2-trifluoromethyl-4-nitroaniline and sheets of R(4)(4)(12) and R(4)(4)(32) rings in 3-trifluoromethyl-4-nitroaniline. | 2002 Feb |
|
| Flutamide-induced hepatic dysfunction in relation to steady-state plasma concentrations of flutamide and its metabolites. | 2003 Oct |
|
| Pharmacokinetics and metabolism of a selective androgen receptor modulator in rats: implication of molecular properties and intensive metabolic profile to investigate ideal pharmacokinetic characteristics of a propanamide in preclinical study. | 2006 Mar |
Sample Use Guides
4-Nitro-3-trifluoromethylaniline (Flu-1) (5–100 uM) was incubated for 1 h at 37°C in an incubation system, consisting of 100 mM potassium phosphate buffer (pH 7.4), 2 mg of human liver microsomes, 5 mM of reduced glutathione (GSH), and 1 mM NADPH in a final volume of 1 ml. Two adducts (Flu-1-G1 AND Flu-1-G2) were identified and characterized.
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PARENT (METABOLITE)
SUBSTANCE RECORD
