3-(4-fluorobenzyl)piperidinehydrochloride - ≥97% , CAS No.745817-38-3

CAS: 745817-38-3 Cat. No.: P729146 Molecular Weight: 229.72 PubChem CID: 17998836

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CC(CNC1)CC2=CC=C(C=C2)F.Cl
• IUPAC Name: 3-[(4-fluorophenyl)methyl]piperidine;hydrochloride
• InChIKey: MVDNGUDOVPBOPT-UHFFFAOYSA-N
• INCHI: 1S/C12H16FN.ClH/c13-12-5-3-10(4-6-12)8-11-2-1-7-14-9-11;/h3-6,11,14H,1-2,7-9H2;1H
• Isomeric SMILES: C1CC(CNC1)CC2=CC=C(C=C2)F.Cl
• PubChem CID: 17998836
• Molecular Weight: 229.72

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-benzylpiperidines
• Alternative Parents: Fluorobenzenes Aralkylamines Aryl fluorides Dialkylamines Azacyclic compounds Organofluorides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-benzylpiperidine - Fluorobenzene - Halobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Secondary aliphatic amine - Secondary amine - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Hydrochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-benzylpiperidines. These are organic compounds containing a benzyl group attached to the 3-position of a piperidine.
• 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: 229.720 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 229.103 Da
• Monoisotopic Mass: 229.103 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 164.000
• 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: 2

XLogP3