(4-Fluorophenyl)(3-phenylpyrrolidin-1-yl)methanone , CAS No.333749-88-5

CAS: 333749-88-5 Cat. No.: F1230749 Molecular Weight: 269.31

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CC1C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)F
• IUPAC Name: (4-fluorophenyl)-(3-phenylpyrrolidin-1-yl)methanone
• InChIKey: PSROFMGWQCADKS-UHFFFAOYSA-N
• INCHI: 1S/C17H16FNO/c18-16-8-6-14(7-9-16)17(20)19-11-10-15(12-19)13-4-2-1-3-5-13/h1-9,15H,10-12H2
• Molecular Weight: 269.31

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: 4-halobenzoic acids and derivatives Benzamides N-acylpyrrolidines Benzoyl derivatives Fluorobenzenes Aryl fluorides Tertiary carboxylic acid amides Pyrroles Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpyrrolidine - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - N-acylpyrrolidine - Halobenzene - Fluorobenzene - Benzenoid - Aryl halide - Monocyclic benzene moiety - Aryl fluoride - Tertiary carboxylic acid amide - Pyrrole - Carboxamide group - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 269.310 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 269.122 Da
• Monoisotopic Mass: 269.122 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 332.000
• 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