2,2,3,3,4,4,5,5,6,6-Decafluoro-1-(trifluoromethyl)piperidine , CAS No.359-71-7

CAS: 359-71-7 Cat. No.: D1060723 Peso molecular: 333.052 PubChem CID: 2776242

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1(C(C(N(C(C1(F)F)(F)F)C(F)(F)F)(F)F)(F)F)(F)F
• IUPAC Name: 2,2,3,3,4,4,5,5,6,6-decafluoro-1-(trifluoromethyl)piperidine
• InChIKey: KCOKATNPCXDTEB-UHFFFAOYSA-N
• INCHI: 1S/C6F13N/c7-1(8)2(9,10)4(13,14)20(6(17,18)19)5(15,16)3(1,11)12
• Isómeros SMILES: C1(C(C(N(C(C1(F)F)(F)F)C(F)(F)F)(F)F)(F)F)(F)F
• PubChem CID: 2776242
• Peso molecular: 333.052

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Nitrogen mustard compounds

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Nitrogen mustard compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrogen mustard compounds
• Alternative Parents: Piperidines Trihalomethanes Trialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Nitrogen mustard - Piperidine - Trihalomethane - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Azacycle - Alkyl halide - Alkyl fluoride - Organofluoride - Organohalogen compound - Organopnictogen compound - Amine - Hydrocarbon derivative - Halomethane - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrogen mustard compounds. These are compounds having two beta-haloalkyl groups bound to a nitrogen atom.
• 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: 333.050 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 0
• Exact Mass: 332.982 Da
• Monoisotopic Mass: 332.982 Da
• Topological Polar Surface Area: 3.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 376.000
• 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