≥99% 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.
| Canonical Smiles | CNC(=O)C1=C(C=C(C=C1)N2C(=S)N(C(=O)C23CCC3)C4=CC(=C(C=C4)C#N)C(F)(F)F)F |
|---|---|
| IUPAC Name | 4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide |
| InChIKey | JPQFGMYHKSKKGW-UHFFFAOYSA-N |
| INCHI | 1S/C22H16F4N4O2S/c1-28-18(31)15-6-5-14(10-17(15)23)30-20(33)29(19(32)21(30)7-2-8-21)13-4-3-12(11-27)16(9-13)22(24,25)26/h3-6,9-10H,2,7-8H2,1H3,(H,28,31) |
| Isomeric SMILES | CNC(=O)C1=C(C=C(C=C1)N2C(=S)N(C(=O)C23CCC3)C4=CC(=C(C=C4)C#N)C(F)(F)F)F |
| Alternate CAS | 915087-27-3 |
| PubChem CID | 11957756 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azolidines |
| Subclass | Imidazolidines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylimidazolidines |
| Alternative Parents | Trifluoromethylbenzenes 2-halobenzoic acids and derivatives Alpha amino acids and derivatives N-phenylthioureas Benzamides Benzoyl derivatives Benzonitriles Fluorobenzenes Imidazolidinones Aryl fluorides Vinylogous halides Thioureas Secondary carboxylic acid amides Nitriles Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Alkyl fluorides Organofluorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phenylimidazolidine - Alpha-amino acid or derivatives - Trifluoromethylbenzene - N-phenylthiourea - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzonitrile - Benzoyl - Fluorobenzene - Halobenzene - Benzenoid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Imidazolidinone - Vinylogous halide - Secondary carboxylic acid amide - Carboxamide group - Thiourea - Nitrile - Carbonitrile - Carboxylic acid derivative - Azacycle - Organofluoride - Organic oxide - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Cyanide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylimidazolidines. These are polycyclic compounds containing an imidazoline substituted by a phenyl group. |
| External Descriptors | Not available |
| Molecular Weight | 476.400 g/mol |
|---|---|
| XLogP3 | 3.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 3 |
| Exact Mass | 476.093 Da |
| Monoisotopic Mass | 476.093 Da |
| Topological Polar Surface Area | 109.000 Ų |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Complexity | 883.000 |
| Isotope Atom Count | 0 |
| 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 |
![4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide - ≥99% CAS No(915087-27-3) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/C/1/C1057337.jpg)