1-(2-Bromo-4-methylphenyl)-3-[(4-fluorophenyl)amino]pyrrolidine-2,5-dione , CAS No.473705-03-2

CAS: 473705-03-2 Cat. No.: B1244074 Molecular Weight: 377.2

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)N2C(=O)CC(C2=O)NC3=CC=C(C=C3)F)Br
• IUPAC Name: 1-(2-bromo-4-methylphenyl)-3-(4-fluoroanilino)pyrrolidine-2,5-dione
• InChIKey: UWEVBSBQODOKFG-UHFFFAOYSA-N
• INCHI: 1S/C17H14BrFN2O2/c1-10-2-7-15(13(18)8-10)21-16(22)9-14(17(21)23)20-12-5-3-11(19)4-6-12/h2-8,14,20H,9H2,1H3
• Molecular Weight: 377.2

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: Alpha amino acids and derivatives Phenylalkylamines Aniline and substituted anilines Toluenes Secondary alkylarylamines Bromobenzenes Fluorobenzenes Pyrrolidine-2-ones Aryl bromides Aryl fluorides N-substituted carboxylic acid imides Pyrroles Dicarboximides Lactams Azacyclic compounds Carbonyl compounds Organopnictogen compounds Organic oxides Organobromides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Alpha-amino acid or derivatives - Phenylalkylamine - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Bromobenzene - Secondary aliphatic/aromatic amine - Toluene - Aryl bromide - Carboxylic acid imide, n-substituted - Aryl fluoride - Monocyclic benzene moiety - Aryl halide - Pyrrolidone - 2-pyrrolidone - Benzenoid - Dicarboximide - Pyrrole - Carboxylic acid imide - Amino acid or derivatives - Lactam - Carboxylic acid derivative - Azacycle - Secondary amine - Organic nitrogen compound - Organohalogen compound - Organobromide - Organofluoride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - 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: 377.200 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 376.022 Da
• Monoisotopic Mass: 376.022 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 468.000
• 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