Gbr 13119 , CAS No.76778-23-9

CAS: 76778-23-9 Cat. No.: G983798 Fórmula: C₂₈H₃₃FN₂O Peso molecular: 432.600

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

• Sorrisos canónicos: C1CN(CCN1CCCC2=CC=C(C=C2)F)CCOC(C3=CC=CC=C3)C4=CC=CC=C4
• IUPAC Name: 1-(2-benzhydryloxyethyl)-4-[3-(4-fluorophenyl)propyl]piperazine
• InChIKey: IYWFOWPCJVOCMB-UHFFFAOYSA-N
• INCHI: 1S/C28H33FN2O/c29-27-15-13-24(14-16-27)8-7-17-30-18-20-31(21-19-30)22-23-32-28(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-6,9-16,28H,7-8,17-23H2
• Peso molecular: 432.600

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Phenylpropylamines Benzylethers N-alkylpiperazines Fluorobenzenes Aralkylamines Aryl fluorides Trialkylamines Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Phenylpropylamine - Benzylether - Fluorobenzene - Halobenzene - Aralkylamine - N-alkylpiperazine - Aryl fluoride - Aryl halide - 1,4-diazinane - Piperazine - Tertiary amine - Tertiary aliphatic amine - Azacycle - Ether - Dialkyl ether - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl 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

Propriedades químicas e físicas

• Peso molecular: 432.600 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 432.258 Da
• Monoisotopic Mass: 432.258 Da
• Topological Polar Surface Area: 15.700 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 472.000
• 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