1-{[4-Fluoro-2-(trifluoromethyl)phenyl]methyl}piperazine , CAS No.1206515-95-8

CAS: 1206515-95-8 Cat. No.: F943210 Peso molecular: 262.250

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCN1)CC2=C(C=C(C=C2)F)C(F)(F)F
• IUPAC Name: 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine
• InChIKey: JOFNQKGOVZPLSU-UHFFFAOYSA-N
• INCHI: 1S/C12H14F4N2/c13-10-2-1-9(11(7-10)12(14,15)16)8-18-5-3-17-4-6-18/h1-2,7,17H,3-6,8H2
• Peso molecular: 262.250

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Phenylmethylamines Benzylamines N-alkylpiperazines Fluorobenzenes Aralkylamines Aryl fluorides Trialkylamines Dialkylamines Azacyclic compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Benzylamine - Phenylmethylamine - Fluorobenzene - Halobenzene - N-alkylpiperazine - Aralkylamine - Piperazine - Aryl fluoride - Aryl halide - 1,4-diazinane - Tertiary aliphatic amine - Tertiary amine - Secondary amine - Azacycle - Organoheterocyclic compound - Secondary aliphatic amine - Hydrocarbon derivative - Alkyl fluoride - Alkyl halide - Organic nitrogen compound - Organohalogen compound - Organofluoride - Amine - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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: 262.250 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 262.109 Da
• Monoisotopic Mass: 262.109 Da
• Topological Polar Surface Area: 15.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 263.000
• 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