2-phenyl-3-[4-(trifluoromethoxy)anilino]-1H-inden-1-one , CAS No.1022801-36-0

CAS: 1022801-36-0 Cat. No.: P956516 Peso molecular: 381.300

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C2=C(C3=CC=CC=C3C2=O)NC4=CC=C(C=C4)OC(F)(F)F
• IUPAC Name: 2-phenyl-3-[4-(trifluoromethoxy)anilino]inden-1-one
• InChIKey: PJCPBWIXCGWHBG-UHFFFAOYSA-N
• INCHI: 1S/C22H14F3NO2/c23-22(24,25)28-16-12-10-15(11-13-16)26-20-17-8-4-5-9-18(17)21(27)19(20)14-6-2-1-3-7-14/h1-13,26H
• Peso molecular: 381.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Indenes and isoindenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Indenes and isoindenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indenes and isoindenes
• Alternative Parents: Phenoxy compounds Phenol ethers Aryl ketones Aniline and substituted anilines Vinylogous amides Trihalomethanes Enamines Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indene - Phenoxy compound - Phenol ether - Aniline or substituted anilines - Aryl ketone - Monocyclic benzene moiety - Vinylogous amide - Trihalomethane - Ketone - Enamine - Alkyl fluoride - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Halomethane - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indenes and isoindenes. These are compounds containing an indene moiety(which consists of a cyclopentadiene fused to a benzene ring), or a isoindene moiety (which consists of a cyclopentadiene fused to cyclohexadiene ring).
• 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: 381.300 g/mol
• XLogP3: 6.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 381.098 Da
• Monoisotopic Mass: 381.098 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 601.000
• 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