4-fluoropiperidine-4-carbonitrile;hydrochloride - ≥97% , CAS No.1374653-45-8

CAS: 1374653-45-8 Cat. No.: F679734 EC Number: 855-880-6 PubChem CID: 72942380

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CNCCC1(C#N)F.Cl
• IUPAC Name: 4-fluoropiperidine-4-carbonitrile;hydrochloride
• InChIKey: QOQYSOZDWFCZDO-UHFFFAOYSA-N
• INCHI: 1S/C6H9FN2.ClH/c7-6(5-8)1-3-9-4-2-6;/h9H,1-4H2;1H
• Isomeric SMILES: C1CNCCC1(C#N)F.Cl
• Alternate CAS: 1374653-45-8
• PubChem CID: 72942380

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidines
• Alternative Parents: Nitriles Dialkylamines Azacyclic compounds Organofluorides Hydrochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidine - Secondary aliphatic amine - Carbonitrile - Nitrile - Azacycle - Secondary amine - Alkyl fluoride - Hydrochloride - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Cyanide - Organic nitrogen compound - Amine - Alkyl halide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
• 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: 164.610 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 164.052 Da
• Monoisotopic Mass: 164.052 Da
• Topological Polar Surface Area: 35.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 140.000
• 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: 2

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