3,3,4,4,5,5,5-Heptafluoropent-1-yne , CAS No.80337-25-3

CAS: 80337-25-3 Cat. No.: H1043815 Molecular Weight: 194.05 PubChem CID: 2782373

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C#CC(C(C(F)(F)F)(F)F)(F)F
• IUPAC Name: 3,3,4,4,5,5,5-heptafluoropent-1-yne
• InChIKey: GQXURUTWTUSYPE-UHFFFAOYSA-N
• INCHI: 1S/C5HF7/c1-2-3(6,7)4(8,9)5(10,11)12/h1H
• Isomeric SMILES: C#CC(C(C(F)(F)F)(F)F)(F)F
• PubChem CID: 2782373
• Molecular Weight: 194.05

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Acetylides

• Kingdom: Organic compounds
• Superclass: Acetylides
• Class: Not available
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetylides
• Alternative Parents: Organofluorides Hydrofluorocarbons Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acetylide - Hydrofluorocarbon - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as acetylides. These are compounds arising by replacement of one or both hydrogen atoms of acetylene (ethyne) by a metal or other cationic group. E.g. NaC#CH monosodium acetylide. By extension, analogous compounds derived from terminal acetylenes, RC#CH. The class is limited here to derivatives of acetylene where the hydrogen atom is replaced with an element with similar or lower electronegativity that carbon.
• 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: 194.050 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 193.997 Da
• Monoisotopic Mass: 193.997 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 214.000
• 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