(E)-3-(dimethylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-propen-1-one , CAS No.154258-42-1

CAS: 154258-42-1 Cat. No.: E946518 Molecular Weight: 261.22 PubChem CID: 5707301

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN(C)C=CC(=O)C1=CC(=CC(=C1)F)C(F)(F)F
• IUPAC Name: (E)-3-(dimethylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-en-1-one
• InChIKey: MCOKEDWZWYSAKF-ONEGZZNKSA-N
• INCHI: 1S/C12H11F4NO/c1-17(2)4-3-11(18)8-5-9(12(14,15)16)7-10(13)6-8/h3-7H,1-2H3/b4-3+
• Isomeric SMILES: CN(C)/C=C/C(=O)C1=CC(=CC(=C1)F)C(F)(F)F
• PubChem CID: 5707301
• Molecular Weight: 261.22

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Benzoyl derivatives Aryl ketones Fluorobenzenes Aryl fluorides 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 - Tertiary aliphatic amine - Tertiary amine - Ketone - Enamine - Allylamine - Hydrocarbon derivative - Alkyl halide - Alkyl fluoride - Amine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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