3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile , CAS No.1391943-62-6

CAS: 1391943-62-6 Cat. No.: C951009 Peso molecular: 291.71 PubChem CID: 1473179

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN(C)C=CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C#N
• IUPAC Name: 3-(2-chloro-6-fluorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile
• InChIKey: JKXOSLJLEBNRBI-VOTSOKGWSA-N
• INCHI: 1S/C14H11ClFN3O/c1-19(2)7-6-12-9(8-17)14(18-20-12)13-10(15)4-3-5-11(13)16/h3-7H,1-2H3/b7-6+
• Isómeros SMILES: CN(C)/C=C/C1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C#N
• PubChem CID: 1473179
• Peso molecular: 291.71

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Chlorobenzenes Aryl fluorides Aryl chlorides Isoxazoles Heteroaromatic compounds Trialkylamines Oxacyclic compounds Nitriles Enamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Chlorobenzene - Fluorobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Azole - Heteroaromatic compound - Isoxazole - Tertiary aliphatic amine - Tertiary amine - Oxacycle - Enamine - Azacycle - Organoheterocyclic compound - Carbonitrile - Nitrile - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to 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: 291.710 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 291.057 Da
• Monoisotopic Mass: 291.057 Da
• Topological Polar Surface Area: 53.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 408.000
• 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