1-(4-(Trifluoromethoxy)phenyl)piperazin-2-one hydrochloride - ≥95% , CAS No.267659-71-2

CAS: 267659-71-2 Cat. No.: P733487 PubChem CID: 53407140

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(C(=O)CN1)C2=CC=C(C=C2)OC(F)(F)F.Cl
• IUPAC Name: 1-[4-(trifluoromethoxy)phenyl]piperazin-2-one;hydrochloride
• InChIKey: HKEVKJNOHPGMOQ-UHFFFAOYSA-N
• INCHI: 1S/C11H11F3N2O2.ClH/c12-11(13,14)18-9-3-1-8(2-4-9)16-6-5-15-7-10(16)17;/h1-4,15H,5-7H2;1H
• Isomeric SMILES: C1CN(C(=O)CN1)C2=CC=C(C=C2)OC(F)(F)F.Cl
• Alternate CAS: 267659-71-2
• PubChem CID: 53407140

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Alpha amino acids and derivatives Phenol ethers Phenoxy compounds Tertiary carboxylic acid amides Lactams Trihalomethanes Dialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Alpha-amino acid or derivatives - Phenoxy compound - Phenol ether - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Lactam - Trihalomethane - Azacycle - Secondary amine - Carboxylic acid derivative - Secondary aliphatic amine - Amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Alkyl halide - Carbonyl group - Organic oxygen compound - Alkyl fluoride - Halomethane - Hydrocarbon derivative - Hydrochloride - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 296.670 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 296.054 Da
• Monoisotopic Mass: 296.054 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 301.000
• 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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