2,6-Difluorophenyl 4-(2-methoxyphenyl)piperazinyl ketone , CAS No.260442-45-3

CAS: 260442-45-3 Cat. No.: D936903 Peso molecular: 332.36 PubChem CID: 2741651

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=CC=C1N2CCN(CC2)C(=O)C3=C(C=CC=C3F)F
• IUPAC Name: (2,6-difluorophenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
• InChIKey: FKFKWZXABYOXTM-UHFFFAOYSA-N
• INCHI: 1S/C18H18F2N2O2/c1-24-16-8-3-2-7-15(16)21-9-11-22(12-10-21)18(23)17-13(19)5-4-6-14(17)20/h2-8H,9-12H2,1H3
• Isómeros SMILES: COC1=CC=CC=C1N2CCN(CC2)C(=O)C3=C(C=CC=C3F)F
• PubChem CID: 2741651
• Peso molecular: 332.36

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 2-halobenzoic acids and derivatives Aminophenyl ethers Benzamides Methoxyanilines Phenoxy compounds Anisoles Methoxybenzenes Benzoyl derivatives Dialkylarylamines Alkyl aryl ethers Fluorobenzenes Aryl fluorides Vinylogous halides Tertiary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organic oxides Organofluorides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Aminophenyl ether - Methoxyaniline - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Methoxybenzene - Alkyl aryl ether - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Benzenoid - Monocyclic benzene moiety - Tertiary carboxylic acid amide - Vinylogous halide - Tertiary amine - Amino acid or derivatives - Carboxamide group - Azacycle - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organohalogen compound - Amine - Organofluoride - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen 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: 332.300 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 332.134 Da
• Monoisotopic Mass: 332.134 Da
• Topological Polar Surface Area: 32.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 419.000
• 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