1-(2,2,2-Trifluoroacetyl)piperidine-4-carbonitrile - ≥97% , CAS No.77940-79-5

CAS: 77940-79-5 Cat. No.: T1050626 Número EC: 822-486-0 PubChem CID: 12923177

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: C1CN(CCC1C#N)C(=O)C(F)(F)F
• IUPAC Name: 1-(2,2,2-trifluoroacetyl)piperidine-4-carbonitrile
• InChIKey: MHJDPMGTFYYMMM-UHFFFAOYSA-N
• INCHI: 1S/C8H9F3N2O/c9-8(10,11)7(14)13-3-1-6(5-12)2-4-13/h6H,1-4H2
• Isómeros SMILES: C1CN(CCC1C#N)C(=O)C(F)(F)F
• CAS alternativo: 77940-79-5
• PubChem CID: 12923177

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass N-acylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: N-acylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acylpiperidines
• Alternative Parents: Tertiary carboxylic acid amides Nitriles Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: N-acyl-piperidine - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Carbonitrile - Nitrile - Azacycle - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Alkyl halide - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-acylpiperidines. These are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine.
• 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: 206.160 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 206.067 Da
• Monoisotopic Mass: 206.067 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 270.000
• 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