4-(Trifluoromethyl)-2,6-piperidinedione - ≥98% , CAS No.356518-29-1

CAS: 356518-29-1 Cat. No.: T997957 Molecular Weight: 181.110 EC Number: 994-260-0

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1C(CC(=O)NC1=O)C(F)(F)F
• IUPAC Name: 4-(trifluoromethyl)piperidine-2,6-dione
• InChIKey: SJVZSZLUUIIINC-UHFFFAOYSA-N
• INCHI: 1S/C6H6F3NO2/c7-6(8,9)3-1-4(11)10-5(12)2-3/h3H,1-2H2,(H,10,11,12)
• Molecular Weight: 181.110

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Piperidinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinediones
• Alternative Parents: Delta lactams N-unsubstituted carboxylic acid imides Dicarboximides Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidinedione - Delta-lactam - Carboxylic acid imide - Dicarboximide - Carboxylic acid imide, n-unsubstituted - Lactam - Carboxylic acid derivative - Azacycle - Organofluoride - Organohalogen compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Alkyl halide - Organonitrogen compound - Organooxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidinediones. These are compounds containing a piperidine ring which bears two ketones.
• 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

Chemical and Physical Properties

• Molecular Weight: 181.110 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 181.035 Da
• Monoisotopic Mass: 181.035 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 207.000
• 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