4-Diethylamino-1,1,1-trifluorobut-3-en-2-one - ≥95% , CAS No.21045-62-5

CAS: 21045-62-5 Cat. No.: D1037832 Peso molecular: 195.19 PubChem CID: 5702851

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCN(CC)C=CC(=O)C(F)(F)F
• IUPAC Name: (E)-4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one
• InChIKey: QKPHMBNBSBNCJN-AATRIKPKSA-N
• INCHI: 1S/C8H12F3NO/c1-3-12(4-2)6-5-7(13)8(9,10)11/h5-6H,3-4H2,1-2H3/b6-5+
• Isómeros SMILES: CCN(CC)/C=C/C(=O)C(F)(F)F
• PubChem CID: 5702851
• Peso molecular: 195.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Alpha,beta-unsaturated carbonyl compounds
          • Level6 Alpha,beta-unsaturated ketones
            • Level7 Enones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated ketones
• Direct Parent: Enones
• Alternative Parents: Vinylogous amides Alpha-haloketones Acryloyl compounds Trialkylamines Enamines Allylamines Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-haloketone - Acryloyl-group - Enone - Vinylogous amide - Tertiary aliphatic amine - Tertiary amine - Ketone - Enamine - Allylamine - Organic nitrogen compound - Organofluoride - Organohalogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Alkyl halide - Alkyl fluoride - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as enones. These are compounds containing the enone functional group, with the structure RC(=O)CR'.
• 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

• Punto de ebullición (°C): 97-98°/2mm
• Punto de fusión (°C): 12-13°
• Peso molecular: 195.180 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 195.087 Da
• Monoisotopic Mass: 195.087 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 194.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1