(3-(Pyrrolidin-1-yl)-5-(trifluoromethyl)phenyl)boronic acid - ≥98% , CAS No.1704067-30-0

CAS: 1704067-30-0 Cat. No.: P1278527 Peso molecular: 259.029

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: B(C1=CC(=CC(=C1)N2CCCC2)C(F)(F)F)(O)O
• IUPAC Name: [3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]boronic acid
• InChIKey: OYWOIRKOEFRPSC-UHFFFAOYSA-N
• INCHI: 1S/C11H13BF3NO2/c13-11(14,15)8-5-9(12(17)18)7-10(6-8)16-3-1-2-4-16/h5-7,17-18H,1-4H2
• Peso molecular: 259.029

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: Trifluoromethylbenzenes Dialkylarylamines Aniline and substituted anilines Pyrroles Boronic acids Organic metalloid salts Azacyclic compounds Organometalloid compounds Organofluorides Organic oxygen compounds Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Trifluoromethylbenzene - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Monocyclic benzene moiety - Benzenoid - Pyrrole - Boronic acid derivative - Boronic acid - Tertiary amine - Azacycle - Organic metalloid salt - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organofluoride - Organic metalloid moeity - Organohalogen compound - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - 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: 259.029 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 259.099 Da
• Monoisotopic Mass: 259.099 Da
• Topological Polar Surface Area: 43.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 282.000
• 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

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