(4-Iodobutyl)perfluorocyclohexane , CAS No.883529-13-3

CAS: 883529-13-3 Cat. No.: I973973 Molecular Weight: 464.06 PubChem CID: 2769659

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C(CCI)CC1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)F
• IUPAC Name: 1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-(4-iodobutyl)cyclohexane
• InChIKey: YPCPYZKAISYTCJ-UHFFFAOYSA-N
• INCHI: 1S/C10H8F11I/c11-5(3-1-2-4-22)6(12,13)8(16,17)10(20,21)9(18,19)7(5,14)15/h1-4H2
• Isomeric SMILES: C(CCI)CC1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)F
• PubChem CID: 2769659
• Molecular Weight: 464.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Alkyl halides
      • Subclass Cyclohexyl halides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Alkyl halides
• Subclass: Cyclohexyl halides
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclohexyl halides
• Alternative Parents: Organoiodides Organofluorides Hydrocarbon derivatives Alkyl iodides Alkyl fluorides
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclohexyl halide - Hydrocarbon derivative - Organoiodide - Organofluoride - Alkyl iodide - Alkyl fluoride - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclohexyl halides. These are organohalogen compounds containing a monocyclic cyclohexane moiety that is substituted at one or more positions by an halogen 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: 464.060 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 4
• Exact Mass: 463.95 Da
• Monoisotopic Mass: 463.95 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 401.000
• 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