3-(4-Fluorophenyl)pyrrolidine oxalate - ≥98% , CAS No.1198416-84-0

CAS: 1198416-84-0 Cat. No.: F1008285 Peso molecular: 255.24 PubChem CID: 17749749

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: C1CNCC1C2=CC=C(C=C2)F.C(=O)(C(=O)O)O
• IUPAC Name: 3-(4-fluorophenyl)pyrrolidine;oxalic acid
• InChIKey: SWWXUYJCPWFBMF-UHFFFAOYSA-N
• INCHI: 1S/C10H12FN.C2H2O4/c11-10-3-1-8(2-4-10)9-5-6-12-7-9;3-1(4)2(5)6/h1-4,9,12H,5-7H2;(H,3,4)(H,5,6)
• Isómeros SMILES: C1CNCC1C2=CC=C(C=C2)F.C(=O)(C(=O)O)O
• PubChem CID: 17749749
• Peso molecular: 255.24

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: Fluorobenzenes Aralkylamines Dicarboxylic acids and derivatives Aryl fluorides Pyrroles Dialkylamines Carboxylic acids Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: 3-phenylpyrrolidine - Fluorobenzene - Aralkylamine - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Pyrrole - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Azacycle - Secondary amine - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Carbonyl group - Organic oxide - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - 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: 255.240 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 255.091 Da
• Monoisotopic Mass: 255.091 Da
• Topological Polar Surface Area: 86.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 212.000
• 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: 2

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