(E)-3-(dimethylamino)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-propen-1-one , CAS No.860649-00-9

CAS: 860649-00-9 Cat. No.: E970126 Peso molecular: 261.22 PubChem CID: 5707302

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN(C)C=CC(=O)C1=C(C=C(C=C1)C(F)(F)F)F
• IUPAC Name: (E)-3-(dimethylamino)-1-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one
• InChIKey: MDNVOQROJRDHOJ-AATRIKPKSA-N
• INCHI: 1S/C12H11F4NO/c1-17(2)6-5-11(18)9-4-3-8(7-10(9)13)12(14,15)16/h3-7H,1-2H3/b6-5+
• Isómeros SMILES: CN(C)/C=C/C(=O)C1=C(C=C(C=C1)C(F)(F)F)F
• PubChem CID: 5707302
• Peso molecular: 261.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Benzoyl derivatives Aryl ketones Fluorobenzenes Aryl fluorides Vinylogous halides Vinylogous amides Enones Acryloyl compounds Trialkylamines Enamines Allylamines Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Benzoyl - Aryl ketone - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Acryloyl-group - Enone - Vinylogous amide - Alpha,beta-unsaturated ketone - Vinylogous halide - Tertiary aliphatic amine - Tertiary amine - Ketone - Allylamine - Enamine - Organohalogen compound - Alkyl halide - Hydrocarbon derivative - Alkyl fluoride - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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: 261.209 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 261.078 Da
• Monoisotopic Mass: 261.078 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 325.000
• 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