3-(4-(4-Fluorophenyl)piperazin-1-yl)-1-methylpyrrolidine-2,5-dione , CAS No.299949-38-5

CAS: 299949-38-5 Cat. No.: F1291140 Peso molecular: 291.32

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CN1C(=O)CC(C1=O)N2CCN(CC2)C3=CC=C(C=C3)F
• IUPAC Name: 3-[4-(4-fluorophenyl)piperazin-1-yl]-1-methylpyrrolidine-2,5-dione
• InChIKey: IJNXQOMREGZEBR-UHFFFAOYSA-N
• INCHI: 1S/C15H18FN3O2/c1-17-14(20)10-13(15(17)21)19-8-6-18(7-9-19)12-4-2-11(16)3-5-12/h2-5,13H,6-10H2,1H3
• Peso molecular: 291.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Alpha amino acids and derivatives Aniline and substituted anilines Dialkylarylamines N-alkylpiperazines Fluorobenzenes Pyrrolidine-2-ones Aryl fluorides N-substituted carboxylic acid imides N-alkylpyrrolidines Dicarboximides Trialkylamines Lactams Azacyclic compounds Organic oxides Carbonyl compounds Organofluorides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Alpha-amino acid or derivatives - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Fluorobenzene - Halobenzene - N-alkylpiperazine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Pyrrolidone - 2-pyrrolidone - Benzenoid - N-alkylpyrrolidine - Pyrrolidine - Carboxylic acid imide - Dicarboximide - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Lactam - Azacycle - Carboxylic acid derivative - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Organohalogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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: 291.320 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 291.138 Da
• Monoisotopic Mass: 291.138 Da
• Topological Polar Surface Area: 43.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 415.000
• 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