1,1,1,4,4,4-hexafluorobut-2-yne

C8F12 — CID 178077881

IUPAC1,1,1,4,4,4-hexafluorobut-2-yne
SMILESFC(F)(F)C#CC(F)(F)F.FC(F)(F)C#CC(F)(F)F
InChIInChI=1S/2C4F6/c2*5-3(6,7)1-2-4(8,9)10
InChIKeyVYAOEDJKUMJKLD-UHFFFAOYSA-N
MW324.06 g/mol
LogP4.23
Rot. Bonds

About 1,1,1,4,4,4-hexafluorobut-2-yne

1,1,1,4,4,4-hexafluorobut-2-yne (PubChem CID 178077881) has the molecular formula C8F12 and a molecular weight of 324.06 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluorobut-2-yne.

Molecular Properties

Compound Name1,1,1,4,4,4-hexafluorobut-2-yne
PubChem CID178077881
Molecular FormulaC8F12
Molecular Weight324.06 g/mol
Exact Mass323.98
IUPAC Name1,1,1,4,4,4-hexafluorobut-2-yne
SMILESFC(F)(F)C#CC(F)(F)F.FC(F)(F)C#CC(F)(F)F
InChIInChI=1S/2C4F6/c2*5-3(6,7)1-2-4(8,9)10
InChIKeyVYAOEDJKUMJKLD-UHFFFAOYSA-N
XLogP4.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.06
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

carbon monoxide;1,1,1,4,4,4-hexafluorobut-2-yne;ruthenium
CID 134981239
formaldehyde;1,1,1,4,4,4-hexafluorobut-2-yne;palladium
CID 173175881
CID 10951512
CID 10951512
1,1,1,4,4,5,5,6-octafluorohex-2-yne
CID 87288466
1,1,1,4,4,5,5,6,6,7,7,7-dodecafluorohept-2-yne
CID 46898415
tetrakis(3,3,3-trifluoroprop-1-ynyl)silane
CID 91719489
pentafluoro(3,3,3-trifluoroprop-1-ynyl)-λ6-sulfane
CID 23237448
2-di(propan-2-yl)phosphanylethyl-di(propan-2-yl)phosphane;1,1,1,4,4,4-hexafluorobut-2-yne;nickel
CID 11016358
7,7,7-trifluoro-2-methylhepta-3,5-diyn-2-ol
CID 13418312
2-ethoxy-1,1,1,5,5,5-hexafluoropent-3-yn-2-ol
CID 140706155
CID 5370978
CID 5370978
5,5,5-trifluoro-2-phenylpent-3-yn-2-ol
CID 4084211

Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,4-hexafluorobut-2-yne?
The IUPAC name of 1,1,1,4,4,4-hexafluorobut-2-yne (CID 178077881) is 1,1,1,4,4,4-hexafluorobut-2-yne.
What is the SMILES notation for 1,1,1,4,4,4-hexafluorobut-2-yne?
The canonical SMILES for 1,1,1,4,4,4-hexafluorobut-2-yne is FC(F)(F)C#CC(F)(F)F.FC(F)(F)C#CC(F)(F)F.
What is the InChIKey of 1,1,1,4,4,4-hexafluorobut-2-yne?
The InChIKey is VYAOEDJKUMJKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4F6/c2*5-3(6,7)1-2-4(8,9)10.
What are the key properties of 1,1,1,4,4,4-hexafluorobut-2-yne?
1,1,1,4,4,4-hexafluorobut-2-yne has a molecular weight of 324.06 g/mol, XLogP of 4.23, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,4-hexafluorobut-2-yne is sourced from PubChem (CID 178077881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).