(5-Fluoro-2-hydroxyphenyl)(piperidin-4-yl)methanone hydrochloride , CAS No.1182284-28-1

CAS: 1182284-28-1 Cat. No.: F982855 EC Number: 688-345-9 PubChem CID: 44790211

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CNCCC1C(=O)C2=C(C=CC(=C2)F)O.Cl
• IUPAC Name: (5-fluoro-2-hydroxyphenyl)-piperidin-4-ylmethanone;hydrochloride
• InChIKey: YEBHVJDZJXVENU-UHFFFAOYSA-N
• INCHI: 1S/C12H14FNO2.ClH/c13-9-1-2-11(15)10(7-9)12(16)8-3-5-14-6-4-8;/h1-2,7-8,14-15H,3-6H2;1H
• Isomeric SMILES: C1CNCCC1C(=O)C2=C(C=CC(=C2)F)O.Cl
• PubChem CID: 44790211

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: P-fluorophenols Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes 1-hydroxy-2-unsubstituted benzenoids Piperidines Gamma-amino ketones Aryl fluorides Vinylogous acids Dialkylamines Azacyclic compounds Organofluorides Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - 4-halophenol - 4-fluorophenol - Aryl alkyl ketone - Fluorobenzene - Halobenzene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Gamma-aminoketone - Aryl fluoride - Aryl halide - Piperidine - Benzenoid - Vinylogous acid - Organoheterocyclic compound - Secondary aliphatic amine - Azacycle - Secondary amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrochloride - Amine - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - 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: 259.700 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 259.078 Da
• Monoisotopic Mass: 259.078 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 253.000
• 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: 2

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