3-{[4-(Trifluoromethoxy)phenyl]amino}cyclohex-2-en-1-one , CAS No.937605-32-8

CAS: 937605-32-8 Cat. No.: T967065 Peso molecular: 271.24 PubChem CID: 4516689

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CC(=CC(=O)C1)NC2=CC=C(C=C2)OC(F)(F)F
• IUPAC Name: 3-[4-(trifluoromethoxy)anilino]cyclohex-2-en-1-one
• InChIKey: SIDCZORKYMGDDV-UHFFFAOYSA-N
• INCHI: 1S/C13H12F3NO2/c14-13(15,16)19-12-6-4-9(5-7-12)17-10-2-1-3-11(18)8-10/h4-8,17H,1-3H2
• Isómeros SMILES: C1CC(=CC(=O)C1)NC2=CC=C(C=C2)OC(F)(F)F
• PubChem CID: 4516689
• Peso molecular: 271.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Aniline and substituted anilines Cyclohexenones Vinylogous amides Trihalomethanes Enamines Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Aniline or substituted anilines - Cyclohexenone - Monocyclic benzene moiety - Vinylogous amide - Ketone - Cyclic ketone - Trihalomethane - Enamine - Organic oxide - Alkyl halide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Carbonyl group - Organic nitrogen compound - Amine - Hydrocarbon derivative - Halomethane - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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: 271.230 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 271.082 Da
• Monoisotopic Mass: 271.082 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 357.000
• 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