(3E)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one - ≥95% , CAS No.127223-93-2

CAS: 127223-93-2 Cat. No.: E1069080 Molecular Weight: 167.13 EC Number: 849-587-2 PubChem CID: 2063589

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN(C)C=CC(=O)C(F)(F)F
• IUPAC Name: (E)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one
• InChIKey: OPFMBYIQGSJDOB-ONEGZZNKSA-N
• INCHI: 1S/C6H8F3NO/c1-10(2)4-3-5(11)6(7,8)9/h3-4H,1-2H3/b4-3+
• Isomeric SMILES: CN(C)/C=C/C(=O)C(F)(F)F
• PubChem CID: 2063589
• Molecular Weight: 167.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class 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
• Class: 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 Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-haloketone - Acryloyl-group - Enone - Vinylogous amide - Ketone - Tertiary amine - Tertiary aliphatic amine - Enamine - Allylamine - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Amine - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 167.130 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 167.056 Da
• Monoisotopic Mass: 167.056 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 171.000
• 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