1-[4-[3-[4-(4-Fluorophenyl)-1-piperazinyl]-2-hydroxypropoxy]phenyl]-1-propanone , CAS No.701216-98-0

CAS: 701216-98-0 Cat. No.: F965725 Molecular Weight: 386.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCC(=O)C1=CC=C(C=C1)OCC(CN2CCN(CC2)C3=CC=C(C=C3)F)O
• IUPAC Name: 1-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
• InChIKey: MNTWOTUEQFPHDH-UHFFFAOYSA-N
• INCHI: 1S/C22H27FN2O3/c1-2-22(27)17-3-9-21(10-4-17)28-16-20(26)15-24-11-13-25(14-12-24)19-7-5-18(23)6-8-19/h3-10,20,26H,2,11-16H2,1H3
• Molecular Weight: 386.500

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: Phenylpiperazines N-arylpiperazines Phenylpropanes Aniline and substituted anilines Aryl alkyl ketones Phenoxy compounds Phenol ethers Benzoyl derivatives Dialkylarylamines Alkyl aryl ethers Fluorobenzenes N-alkylpiperazines Aryl fluorides 1,2-aminoalcohols Secondary alcohols Trialkylamines Azacyclic compounds Organofluorides Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenylpiperazine - N-arylpiperazine - Phenylpropane - Phenoxy compound - Benzoyl - Phenol ether - Aniline or substituted anilines - Dialkylarylamine - Aryl alkyl ketone - Tertiary aliphatic/aromatic amine - Alkyl aryl ether - Fluorobenzene - Halobenzene - N-alkylpiperazine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - 1,4-diazinane - Benzenoid - Piperazine - Tertiary amine - Tertiary aliphatic amine - Secondary alcohol - 1,2-aminoalcohol - Azacycle - Organoheterocyclic compound - Ether - Organonitrogen compound - Amine - Organopnictogen compound - Organic nitrogen compound - Alcohol - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organofluoride - 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: 386.500 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 386.201 Da
• Monoisotopic Mass: 386.201 Da
• Topological Polar Surface Area: 53.000 Ų
• Heavy Atom Count: 28
• 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