2-[4-(4-Fluorophenyl)piperazino]-1-(2-thienyl)-1-ethanone , CAS No.478043-79-7

CAS: 478043-79-7 Cat. No.: F981456 Peso molecular: 304.39 PubChem CID: 1477356

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCN1CC(=O)C2=CC=CS2)C3=CC=C(C=C3)F
• IUPAC Name: 2-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylethanone
• InChIKey: IXYJEFWRVRUJAV-UHFFFAOYSA-N
• INCHI: 1S/C16H17FN2OS/c17-13-3-5-14(6-4-13)19-9-7-18(8-10-19)12-15(20)16-2-1-11-21-16/h1-6,11H,7-10,12H2
• Isómeros SMILES: C1CN(CCN1CC(=O)C2=CC=CS2)C3=CC=C(C=C3)F
• PubChem CID: 1477356
• Peso molecular: 304.39

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 Aniline and substituted anilines Aryl alkyl ketones Dialkylarylamines N-alkylpiperazines Fluorobenzenes Aryl fluorides Thiophenes Alpha-amino ketones Heteroaromatic compounds Trialkylamines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Aryl alkyl ketone - Aryl ketone - Fluorobenzene - Halobenzene - N-alkylpiperazine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Alpha-aminoketone - Heteroaromatic compound - Thiophene - Ketone - Tertiary amine - Tertiary aliphatic amine - Azacycle - Amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - 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: 304.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 304.105 Da
• Monoisotopic Mass: 304.105 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 352.000
• 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