1-(4-Fluoro-phenyl)-4-piperazin-1-YL-butan-1-one dihydrochloride - ≥98% , CAS No.89027-27-0

CAS: 89027-27-0 Cat. No.: F1046757 PubChem CID: 20211987

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1)CCCC(=O)C2=CC=C(C=C2)F.Cl.Cl
• IUPAC Name: 1-(4-fluorophenyl)-4-piperazin-1-ylbutan-1-one;dihydrochloride
• InChIKey: WLDLFZGXYXOVFH-UHFFFAOYSA-N
• INCHI: 1S/C14H19FN2O.2ClH/c15-13-5-3-12(4-6-13)14(18)2-1-9-17-10-7-16-8-11-17;;/h3-6,16H,1-2,7-11H2;2*1H
• Isomeric SMILES: C1CN(CCN1)CCCC(=O)C2=CC=C(C=C2)F.Cl.Cl
• Alternate CAS: 89027-27-0
• PubChem CID: 20211987

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenylbutylamines Butyrophenones Benzoyl derivatives Aryl alkyl ketones N-alkylpiperazines Fluorobenzenes Gamma-amino ketones Aryl fluorides Trialkylamines Dialkylamines Azacyclic compounds Organofluorides Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Phenylbutylamine - Benzoyl - Aryl alkyl ketone - N-alkylpiperazine - Halobenzene - Fluorobenzene - Aryl fluoride - Benzenoid - Piperazine - Aryl halide - Monocyclic benzene moiety - 1,4-diazinane - Gamma-aminoketone - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Secondary amine - Secondary aliphatic amine - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organic nitrogen compound - Amine - Organonitrogen compound - Organic oxide - Hydrochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and 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

Chemical and Physical Properties

• Molecular Weight: 323.200 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 322.101 Da
• Monoisotopic Mass: 322.101 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 259.000
• 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: 3

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