2,2-Dimethyl-4-oxo-4-(3,4,5-trifluorophenyl)butanoic acid , CAS No.898766-72-8

CAS: 898766-72-8 Cat. No.: D947597 Peso molecular: 260.212 PubChem CID: 24726967

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(C)(CC(=O)C1=CC(=C(C(=C1)F)F)F)C(=O)O
• IUPAC Name: 2,2-dimethyl-4-oxo-4-(3,4,5-trifluorophenyl)butanoic acid
• InChIKey: XLPMRFDLCPFBMC-UHFFFAOYSA-N
• INCHI: 1S/C12H11F3O3/c1-12(2,11(17)18)5-9(16)6-3-7(13)10(15)8(14)4-6/h3-4H,5H2,1-2H3,(H,17,18)
• Isómeros SMILES: CC(C)(CC(=O)C1=CC(=C(C(=C1)F)F)F)C(=O)O
• PubChem CID: 24726967
• Peso molecular: 260.212

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Gamma-keto acids and derivatives Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes Aryl fluorides Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Benzoyl - Aryl alkyl ketone - Gamma-keto acid - Fluorobenzene - Halobenzene - Keto acid - Aryl fluoride - Benzenoid - Monocyclic benzene moiety - Aryl halide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organofluoride - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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: 260.209 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 260.066 Da
• Monoisotopic Mass: 260.066 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 331.000
• 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