5,5-Dimethyl-3-{[3-(trifluoromethyl)phenyl]amino}cyclohex-2-en-1-one , CAS No.100445-52-1

CAS: 100445-52-1 Cat. No.: D1325719 Molecular Weight: 283.3 PubChem CID: 614722

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1(CC(=CC(=O)C1)NC2=CC=CC(=C2)C(F)(F)F)C
• IUPAC Name: 5,5-dimethyl-3-[3-(trifluoromethyl)anilino]cyclohex-2-en-1-one
• InChIKey: MDYIVHKCHZGEHV-UHFFFAOYSA-N
• INCHI: 1S/C15H16F3NO/c1-14(2)8-12(7-13(20)9-14)19-11-5-3-4-10(6-11)15(16,17)18/h3-7,19H,8-9H2,1-2H3
• Isomeric SMILES: CC1(CC(=CC(=O)C1)NC2=CC=CC(=C2)C(F)(F)F)C
• PubChem CID: 614722
• Molecular Weight: 283.3

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: Aniline and substituted anilines Secondary alkylarylamines Cyclohexenones Vinylogous amides Enamines Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Cyclohexenone - Vinylogous amide - Ketone - Cyclic ketone - Enamine - Secondary amine - Organopnictogen compound - Alkyl halide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl fluoride - Carbonyl group - Amine - Organic oxide - Hydrocarbon derivative - 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: 283.290 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 283.118 Da
• Monoisotopic Mass: 283.118 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 412.000
• 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