3-[3-(2,6-Difluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine - ≥97% , CAS No.1245771-71-4

CAS: 1245771-71-4 Cat. No.: D993147 Peso molecular: 265.260

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1CC(CNC1)C2=NC(=NO2)C3=C(C=CC=C3F)F
• IUPAC Name: 3-(2,6-difluorophenyl)-5-piperidin-3-yl-1,2,4-oxadiazole
• InChIKey: GXYOSAKTJAKRRM-UHFFFAOYSA-N
• INCHI: 1S/C13H13F2N3O/c14-9-4-1-5-10(15)11(9)12-17-13(19-18-12)8-3-2-6-16-7-8/h1,4-5,8,16H,2-3,6-7H2
• Peso molecular: 265.260

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Oxadiazoles
        • Level5 1,2,4-oxadiazoles
          • Level6 Phenyloxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Oxadiazoles
• Intermediate Tree Nodes: 1,2,4-oxadiazoles
• Direct Parent: Phenyloxadiazoles
• Alternative Parents: Fluorobenzenes Aralkylamines Piperidines Aryl fluorides Heteroaromatic compounds Oxacyclic compounds Dialkylamines Azacyclic compounds Organooxygen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-oxadiazole - Fluorobenzene - Halobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Piperidine - Heteroaromatic compound - Secondary aliphatic amine - Oxacycle - Azacycle - Secondary amine - Organohalogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.
• 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: 265.260 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 265.103 Da
• Monoisotopic Mass: 265.103 Da
• Topological Polar Surface Area: 51.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 298.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1