3-{[2-Chloro-5-(trifluoromethyl)phenyl]amino}cyclohex-2-en-1-one , CAS No.1217862-41-3

CAS: 1217862-41-3 Cat. No.: C948492 PubChem CID: 45033003

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CC(=CC(=O)C1)NC2=C(C=CC(=C2)C(F)(F)F)Cl
• IUPAC Name: 3-[2-chloro-5-(trifluoromethyl)anilino]cyclohex-2-en-1-one
• InChIKey: QNFFRBZULKFNNC-UHFFFAOYSA-N
• INCHI: 1S/C13H11ClF3NO/c14-11-5-4-8(13(15,16)17)6-12(11)18-9-2-1-3-10(19)7-9/h4-7,18H,1-3H2
• Isomeric SMILES: C1CC(=CC(=O)C1)NC2=C(C=CC(=C2)C(F)(F)F)Cl
• PubChem CID: 45033003

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 Cyclohexenones Chlorobenzenes Aryl chlorides Vinylogous amides Enamines Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Aniline or substituted anilines - Chlorobenzene - Cyclohexenone - Halobenzene - Aryl chloride - Aryl halide - Vinylogous amide - Cyclic ketone - Ketone - Enamine - Alkyl fluoride - Organofluoride - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - 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: 289.680 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 289.048 Da
• Monoisotopic Mass: 289.048 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 381.000
• 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