2-[3-(Trifluoromethoxy)phenyl]pyrrolidine - ≥95% , CAS No.886502-97-2

CAS: 886502-97-2 Cat. No.: T1323988 PubChem CID: 44630966

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: C1CC(NC1)C2=CC(=CC=C2)OC(F)(F)F
• IUPAC Name: 2-[3-(trifluoromethoxy)phenyl]pyrrolidine
• InChIKey: SDVTXUXMZFMOFC-UHFFFAOYSA-N
• INCHI: 1S/C11H12F3NO/c12-11(13,14)16-9-4-1-3-8(7-9)10-5-2-6-15-10/h1,3-4,7,10,15H,2,5-6H2
• Isómeros SMILES: C1CC(NC1)C2=CC(=CC=C2)OC(F)(F)F
• PubChem CID: 44630966

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Phenoxy compounds Phenol ethers Aralkylamines Pyrroles Trihalomethanes Dialkylamines Azacyclic compounds Organooxygen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylpyrrolidine - Phenoxy compound - Phenol ether - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Pyrrole - Trihalomethane - Secondary aliphatic amine - Secondary amine - Azacycle - Halomethane - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic nitrogen compound - Hydrocarbon derivative - Alkyl halide - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four 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

Propiedades químicas y físicas

• Peso molecular: 231.210 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 231.087 Da
• Monoisotopic Mass: 231.087 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 232.000
• 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