Triflubazam , CAS No.22365-40-8

CAS: 22365-40-8 Cat. No.: T1055170 Molecular Weight: 334.290

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1C(=O)CC(=O)N(C2=C1C=CC(=C2)C(F)(F)F)C3=CC=CC=C3
• IUPAC Name: 1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione
• InChIKey: DMNPCIKBNDKNTO-UHFFFAOYSA-N
• INCHI: 1S/C17H13F3N2O2/c1-21-13-8-7-11(17(18,19)20)9-14(13)22(16(24)10-15(21)23)12-5-3-2-4-6-12/h2-9H,10H2,1H3
• Molecular Weight: 334.290

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodiazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodiazepines
• Alternative Parents: 1,4-diazepines Benzene and substituted derivatives 1,3-dicarbonyl compounds Tertiary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodiazepine - Para-diazepine - Monocyclic benzene moiety - 1,3-dicarbonyl compound - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Organopnictogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Alkyl fluoride - Alkyl halide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - 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

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 334.290 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 334.093 Da
• Monoisotopic Mass: 334.093 Da
• Topological Polar Surface Area: 40.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 503.000
• 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