for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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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 | CC1(CC2=C(C(NC3=CC=CC=C3N2)C4=CC=C(C=C4)OC(F)(F)F)C(=O)C1)C |
|---|---|
| IUPAC Name | 9,9-dimethyl-6-[4-(trifluoromethoxy)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one |
| InChIKey | VKJRRUFBVMMRHE-UHFFFAOYSA-N |
| INCHI | 1S/C22H21F3N2O2/c1-21(2)11-17-19(18(28)12-21)20(27-16-6-4-3-5-15(16)26-17)13-7-9-14(10-8-13)29-22(23,24)25/h3-10,20,26-27H,11-12H2,1-2H3 |
| Isomeric SMILES | CC1(CC2=C(C(NC3=CC=CC=C3N2)C4=CC=C(C=C4)OC(F)(F)F)C(=O)C1)C |
| PubChem CID | 4587817 |
| Molecular Weight | 402.42 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzodiazepines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzodiazepines |
| Alternative Parents | Phenoxy compounds Phenol ethers Secondary alkylarylamines Cyclohexenones Aralkylamines 1,4-diazepines Vinylogous amides Trihalomethanes Enamines Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzodiazepine - Phenoxy compound - Phenol ether - Para-diazepine - Cyclohexenone - Aralkylamine - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Trihalomethane - Ketone - Enamine - Azacycle - Secondary amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Halomethane - Carbonyl group - Organic oxide - Organic oxygen compound - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms). |
| External Descriptors | Not available |
| Molecular Weight | 402.400 g/mol |
|---|---|
| XLogP3 | 5.400 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 2 |
| Exact Mass | 402.156 Da |
| Monoisotopic Mass | 402.156 Da |
| Topological Polar Surface Area | 50.400 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 665.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![9,9-dimethyl-6-[4-(trifluoromethoxy)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one , CAS No.444151-02-4](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)