1-(2,7-Dibromospiro[fluorene-9,4'-piperidin]-1'-yl)ethanone - ≥95% , CAS No.1616114-00-1

CAS: 1616114-00-1 Cat. No.: D1047227 PubChem CID: 86731859

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)N1CCC2(CC1)C3=C(C=CC(=C3)Br)C4=C2C=C(C=C4)Br
• IUPAC Name: 1-(2,7-dibromospiro[fluorene-9,4'-piperidine]-1'-yl)ethanone
• InChIKey: KFQFRSRRRVCZKJ-UHFFFAOYSA-N
• INCHI: 1S/C19H17Br2NO/c1-12(23)22-8-6-19(7-9-22)17-10-13(20)2-4-15(17)16-5-3-14(21)11-18(16)19/h2-5,10-11H,6-9H2,1H3
• Isomeric SMILES: CC(=O)N1CCC2(CC1)C3=C(C=CC(=C3)Br)C4=C2C=C(C=C4)Br
• PubChem CID: 86731859

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives
        • Level5 Brominated biphenyls
          • Level6 Polybrominated biphenyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Brominated biphenyls
• Direct Parent: Polybrominated biphenyls
• Alternative Parents: Fluorenes N-acylpiperidines Aryl bromides Tertiary carboxylic acid amides Acetamides Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Polybrominated biphenyl - Fluorene - N-acyl-piperidine - Aryl bromide - Aryl halide - Piperidine - Acetamide - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as polybrominated biphenyls. These are organic aromatic compounds containing a biphenyl moiety, which is substituted at two or more ring positions by a bromine atom.
• 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: 435.200 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 434.966 Da
• Monoisotopic Mass: 432.968 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 446.000
• 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