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 Molecular Weight: 273.21 PubChem CID: 3798956

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric SMILES: COC1=CC=CC2=C1C(=O)CC2NC(=O)C(F)(F)F
• PubChem CID: 3798956
• Molecular Weight: 273.21

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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