4-(5-Fluoro-2-methoxy-benzyl)-piperidine - ≥97% , CAS No.955314-86-0

CAS: 955314-86-0 Cat. No.: F1047496 Peso molecular: 223.29 PubChem CID: 17039499

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: COC1=C(C=C(C=C1)F)CC2CCNCC2
• IUPAC Name: 4-[(5-fluoro-2-methoxyphenyl)methyl]piperidine
• InChIKey: SCRJXUARAPRBFW-UHFFFAOYSA-N
• INCHI: 1S/C13H18FNO/c1-16-13-3-2-12(14)9-11(13)8-10-4-6-15-7-5-10/h2-3,9-10,15H,4-8H2,1H3
• Isómeros SMILES: COC1=C(C=C(C=C1)F)CC2CCNCC2
• PubChem CID: 17039499
• Peso molecular: 223.29

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-benzylpiperidines
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Fluorobenzenes Aralkylamines Alkyl aryl ethers Aryl fluorides Dialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-benzylpiperidine - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Ether - Secondary aliphatic amine - Azacycle - Secondary amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 4-benzylpiperidines. These are organic compounds containing a benzyl group attached to the 4-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

Propiedades químicas y físicas

• Peso molecular: 223.290 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 223.137 Da
• Monoisotopic Mass: 223.137 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 206.000
• 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