3-(4-Fluorobenzyl)pyrrolidine - ≥95% , CAS No.193220-17-6

CAS: 193220-17-6 Cat. No.: F1368750 Número EC: 176-224-9 PubChem CID: 3685049

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CNCC1CC2=CC=C(C=C2)F
• IUPAC Name: 3-[(4-fluorophenyl)methyl]pyrrolidine
• InChIKey: DOAKNLUWVTUZKA-UHFFFAOYSA-N
• INCHI: 1S/C11H14FN/c12-11-3-1-9(2-4-11)7-10-5-6-13-8-10/h1-4,10,13H,5-8H2
• Isómeros SMILES: C1CNCC1CC2=CC=C(C=C2)F
• CAS alternativo: 193220-17-6
• PubChem CID: 3685049

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Aralkylamines Aryl fluorides Pyrrolidines Dialkylamines Azacyclic compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Fluorobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Pyrrolidine - Secondary aliphatic amine - Azacycle - Organoheterocyclic compound - Secondary amine - Organohalogen compound - Amine - Organofluoride - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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: 179.230 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 179.111 Da
• Monoisotopic Mass: 179.111 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 152.000
• 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