3-(2,5-Dimethylphenyl)-2'-trifluoromethylpropiophenone , CAS No.898753-81-6

CAS: 898753-81-6 Cat. No.: D947549 Molecular Weight: 306.328 PubChem CID: 24726355

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)C)CCC(=O)C2=CC=CC=C2C(F)(F)F
• IUPAC Name: 3-(2,5-dimethylphenyl)-1-[2-(trifluoromethyl)phenyl]propan-1-one
• InChIKey: IVSJVXZWLSILSS-UHFFFAOYSA-N
• INCHI: 1S/C18H17F3O/c1-12-7-8-13(2)14(11-12)9-10-17(22)15-5-3-4-6-16(15)18(19,20)21/h3-8,11H,9-10H2,1-2H3
• Isomeric SMILES: CC1=CC(=C(C=C1)C)CCC(=O)C2=CC=CC=C2C(F)(F)F
• PubChem CID: 24726355
• Molecular Weight: 306.328

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Linear 1,3-diarylpropanoids
      • Subclass Chalcones and dihydrochalcones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: Retro-dihydrochalcones
• Alternative Parents: Alkyl-phenylketones Butyrophenones Trifluoromethylbenzenes p-Xylenes Benzoyl derivatives Aryl alkyl ketones Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retro-dihydrochalcone - Alkyl-phenylketone - Butyrophenone - Trifluoromethylbenzene - Phenylketone - Benzoyl - Aryl ketone - Aryl alkyl ketone - Xylene - P-xylene - Benzenoid - Monocyclic benzene moiety - Ketone - Organic oxide - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Alkyl halide - Hydrocarbon derivative - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as retro-dihydrochalcones. These are a form of normal dihydrochalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.
• 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: 306.300 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 306.123 Da
• Monoisotopic Mass: 306.123 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 377.000
• 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