1-(3-(Trifluoromethoxy)phenyl)pyrrolidin-3-amine - ≥95% , CAS No.1096306-23-8

CAS: 1096306-23-8 Cat. No.: T931242 Peso molecular: 246.230 Número EC: 864-097-9

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CN(CC1N)C2=CC(=CC=C2)OC(F)(F)F
• IUPAC Name: 1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
• InChIKey: QNJREWJCDASCTQ-UHFFFAOYSA-N
• INCHI: 1S/C11H13F3N2O/c12-11(13,14)17-10-3-1-2-9(6-10)16-5-4-8(15)7-16/h1-3,6,8H,4-5,7,15H2
• Peso molecular: 246.230

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 Dialkylarylamines Aniline and substituted anilines Pyrroles Trihalomethanes Azacyclic compounds Organooxygen compounds Organofluorides Monoalkylamines Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Phenoxy compound - Phenol ether - Aniline or substituted anilines - Dialkylarylamine - Monocyclic benzene moiety - Benzenoid - Pyrrole - Trihalomethane - Tertiary amine - Azacycle - Alkyl fluoride - Hydrocarbon derivative - Primary amine - Halomethane - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Organic nitrogen compound - Amine - Alkyl halide - 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: 246.230 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 246.098 Da
• Monoisotopic Mass: 246.098 Da
• Topological Polar Surface Area: 38.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 260.000
• 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