2,2,2-trifluoro-N-(4-methoxy-3-oxo-2,3-dihydro-1H-inden-1-yl)acetamide , CAS No.861209-50-9

CAS: 861209-50-9 Cat. No.: T974179 Peso molecular: 273.21 PubChem CID: 3798956

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=CC2=C1C(=O)CC2NC(=O)C(F)(F)F
• IUPAC Name: 2,2,2-trifluoro-N-(4-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetamide
• InChIKey: VRFRWUMANFLDDC-UHFFFAOYSA-N
• INCHI: 1S/C12H10F3NO3/c1-19-9-4-2-3-6-7(5-8(17)10(6)9)16-11(18)12(13,14)15/h2-4,7H,5H2,1H3,(H,16,18)
• Isómeros SMILES: COC1=CC=CC2=C1C(=O)CC2NC(=O)C(F)(F)F
• PubChem CID: 3798956
• Peso molecular: 273.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Indanes
      • Subclass Indanones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Indanes
• Subclass: Indanones
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanones
• Alternative Parents: Aryl alkyl ketones Anisoles Alkyl aryl ethers Secondary carboxylic acid amides Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indanone - Anisole - Aryl alkyl ketone - Aryl ketone - Phenol ether - Alkyl aryl ether - Carboxamide group - Secondary carboxylic acid amide - Ketone - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indanones. These are compounds containing an indane ring bearing a ketone 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: 273.210 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 273.061 Da
• Monoisotopic Mass: 273.061 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 383.000
• 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