for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Nonsteroidal antiandrogen. Antineoplastic (hormonal).
| Canonical Smiles | CC1(C(=O)N(C(=O)N1)C2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)C |
|---|---|
| IUPAC Name | 3-[4-nitro-3-(trifluoromethyl)phenyl]-5,5-bis(trideuteriomethyl)imidazolidine-2,4-dione |
| InChIKey | XWXYUMMDTVBTOU-WFGJKAKNSA-N |
| INCHI | 1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)/i1D3,2D3 |
| Isomeric SMILES | [2H]C([2H])([2H])C1(C(=O)N(C(=O)N1)C2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)C([2H])([2H])[2H] |
| Molecular Weight | 323.26 |
| Reaxy-Rn | 841906 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=841906&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azolidines |
| Subclass | Imidazolidines |
| Intermediate Tree Nodes | Imidazolidinones - Imidazolidinediones - Hydantoins |
| Direct Parent | Phenylhydantoins |
| Alternative Parents | Phenylimidazolidines Trifluoromethylbenzenes Alpha amino acids and derivatives Nitrobenzenes Nitroaromatic compounds N-acyl ureas Dicarboximides Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organic oxides Organic zwitterions Hydrocarbon derivatives Organofluorides Carbonyl compounds Organonitrogen compounds Organopnictogen compounds Alkyl fluorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 3-phenylhydantoin - Phenylimidazolidine - Alpha-amino acid or derivatives - Trifluoromethylbenzene - Nitrobenzene - Nitroaromatic compound - N-acyl urea - Ureide - Monocyclic benzene moiety - Benzenoid - Dicarboximide - Organic nitro compound - C-nitro compound - Carbonic acid derivative - Urea - Azacycle - Organic 1,3-dipolar compound - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carbonyl group - Organohalogen compound - Organic zwitterion - Organic oxygen compound - Hydrocarbon derivative - Alkyl fluoride - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Alkyl halide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylhydantoins. These are heterocyclic aromatic compounds containing an imiazolidinedione moiety substituted by a phenyl group. |
| External Descriptors | Not available |
| Solubility | Soluble in Acetone, Chloroform, Dichloromethane, Ethanol, Ethyl Acetate and Methanol |
|---|---|
| x_melt_point_char | 1490°C (lit.) |
| Molecular Weight | 323.260 g/mol |
| XLogP3 | 2.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 1 |
| Exact Mass | 323.1 Da |
| Monoisotopic Mass | 323.1 Da |
| Topological Polar Surface Area | 95.200 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 515.000 |
| Isotope Atom Count | 6 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
