1-(4-(Trifluoromethoxy)phenyl)piperazine hydrochloride , CAS No.490030-46-1

CAS: 490030-46-1 Cat. No.: T1018133 Número EC: 961-593-8 PubChem CID: 86767631

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCN1)C2=CC=C(C=C2)OC(F)(F)F.Cl
• IUPAC Name: 1-[4-(trifluoromethoxy)phenyl]piperazine;hydrochloride
• InChIKey: UZHKTRQNXZMHKE-UHFFFAOYSA-N
• INCHI: 1S/C11H13F3N2O.ClH/c12-11(13,14)17-10-3-1-9(2-4-10)16-7-5-15-6-8-16;/h1-4,15H,5-8H2;1H
• Isómeros SMILES: C1CN(CCN1)C2=CC=C(C=C2)OC(F)(F)F.Cl
• PubChem CID: 86767631

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 Phenoxy compounds Phenol ethers Dialkylarylamines Aniline and substituted anilines Trihalomethanes Dialkylamines Azacyclic compounds Organooxygen compounds Organofluorides Hydrochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Phenol ether - Tertiary aliphatic/aromatic amine - Phenoxy compound - Dialkylarylamine - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Trihalomethane - Tertiary amine - Azacycle - Secondary aliphatic amine - Secondary amine - Organic oxygen compound - Alkyl halide - Organic nitrogen compound - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Hydrocarbon derivative - Halomethane - Hydrochloride - 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: 282.690 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 282.075 Da
• Monoisotopic Mass: 282.075 Da
• Topological Polar Surface Area: 24.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 233.000
• 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

XLogP3