1-(2，2，2-Trifluoroethyl)piperidin-4-one - ≥97% , CAS No.81363-14-6

CAS: 81363-14-6 Cat. No.: P729076 Peso molecular: 181.16 Número EC: 851-289-2 PubChem CID: 17840009

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(CCC1=O)CC(F)(F)F
• IUPAC Name: 1-(2,2,2-trifluoroethyl)piperidin-4-one
• InChIKey: ZMVHYBSUJMJFMI-UHFFFAOYSA-N
• INCHI: 1S/C7H10F3NO/c8-7(9,10)5-11-3-1-6(12)2-4-11/h1-5H2
• Isómeros SMILES: C1CN(CCC1=O)CC(F)(F)F
• CAS alternativo: 81363-14-6
• PubChem CID: 17840009
• Peso molecular: 181.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass Piperidinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Piperidinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinones
• Alternative Parents: Trialkylamines Cyclic ketones Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidinone - Ketone - Tertiary amine - Tertiary aliphatic amine - Cyclic ketone - Azacycle - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Carbonyl group - Amine - Alkyl halide - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as piperidinones. These are compounds containing a piperidine ring which bears a ketone.
• 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: 181.160 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 181.071 Da
• Monoisotopic Mass: 181.071 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 168.000
• 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