2-[4-(Dimethylamino)phenyl]-7-(trifluoromethyl)-1,2,4-benzotriazin-3(2H)-one , CAS No.1338494-76-0

CAS: 1338494-76-0 Cat. No.: D1263309 PubChem CID: 56763749

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CN(C)C1=CC=C(C=C1)N2C(=O)N=C3C=CC(=CC3=N2)C(F)(F)F
• IUPAC Name: 2-[4-(dimethylamino)phenyl]-7-(trifluoromethyl)-1,2,4-benzotriazin-3-one
• InChIKey: JFZKDEZWGWSLCS-UHFFFAOYSA-N
• INCHI: 1S/C16H13F3N4O/c1-22(2)11-4-6-12(7-5-11)23-15(24)20-13-8-3-10(16(17,18)19)9-14(13)21-23/h3-9H,1-2H3
• Isómeros SMILES: CN(C)C1=CC=C(C=C1)N2C(=O)N=C3C=CC(=CC3=N2)C(F)(F)F
• PubChem CID: 56763749

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Tertiary alkylarylamines
            • Level7 Dialkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines - Tertiary alkylarylamines
• Direct Parent: Dialkylarylamines
• Alternative Parents: Aniline and substituted anilines 1,2,4-triazines Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dialkylarylamine - Aniline or substituted anilines - Monocyclic benzene moiety - Triazine - Benzenoid - 1,2,4-triazine - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Alkyl fluoride - Alkyl halide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.
• 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

Propiedades químicas y físicas

• Peso molecular: 334.300 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 334.104 Da
• Monoisotopic Mass: 334.104 Da
• Topological Polar Surface Area: 48.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 653.000
• 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