3-(Difluoromethyl)-2-oxopiperidine-3-carboxamide - ≥95% , CAS No.126309-11-3

CAS: 126309-11-3 Cat. No.: D1354514 Molecular Weight: 192.17 PubChem CID: 14495362

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC(C(=O)NC1)(C(F)F)C(=O)N
• IUPAC Name: 3-(difluoromethyl)-2-oxopiperidine-3-carboxamide
• InChIKey: NBGSVZPNDIXPOT-UHFFFAOYSA-N
• INCHI: 1S/C7H10F2N2O2/c8-4(9)7(5(10)12)2-1-3-11-6(7)13/h4H,1-3H2,(H2,10,12)(H,11,13)
• Isomeric SMILES: C1CC(C(=O)NC1)(C(F)F)C(=O)N
• PubChem CID: 14495362
• Molecular Weight: 192.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Piperidinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxamides
• Alternative Parents: Piperidinones Delta lactams Secondary carboxylic acid amides Primary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 3-piperidinecarboxamide - Piperidinecarboxamide - Delta-lactam - Piperidinone - Carboxamide group - Lactam - Secondary carboxylic acid amide - Primary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Alkyl halide - Hydrocarbon derivative - Alkyl fluoride - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidinecarboxamides. These are compounds containing a piperidine ring substituted with a carboxamide functional group.
• 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: 192.160 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 192.071 Da
• Monoisotopic Mass: 192.071 Da
• Topological Polar Surface Area: 72.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 245.000
• 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