1,1,1,4,4,5,5,6-octafluorohex-2-yne

C6H2F8 — CID 87288466

IUPAC1,1,1,4,4,5,5,6-octafluorohex-2-yne
SMILESFCC(F)(F)C(F)(F)C#CC(F)(F)F
InChIInChI=1S/C6H2F8/c7-3-5(10,11)4(8,9)1-2-6(12,13)14/h3H2
InChIKeyADGNTAHQPILZCQ-UHFFFAOYSA-N
MW226.07 g/mol
LogP2.79
Rot. Bonds2

About 1,1,1,4,4,5,5,6-octafluorohex-2-yne

1,1,1,4,4,5,5,6-octafluorohex-2-yne (PubChem CID 87288466) has the molecular formula C6H2F8 and a molecular weight of 226.07 g/mol. Its IUPAC name is 1,1,1,4,4,5,5,6-octafluorohex-2-yne.

Molecular Properties

Compound Name1,1,1,4,4,5,5,6-octafluorohex-2-yne
PubChem CID87288466
Molecular FormulaC6H2F8
Molecular Weight226.07 g/mol
Exact Mass226.00
IUPAC Name1,1,1,4,4,5,5,6-octafluorohex-2-yne
SMILESFCC(F)(F)C(F)(F)C#CC(F)(F)F
InChIInChI=1S/C6H2F8/c7-3-5(10,11)4(8,9)1-2-6(12,13)14/h3H2
InChIKeyADGNTAHQPILZCQ-UHFFFAOYSA-N
XLogP2.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,4,4,4-hexafluorobut-2-yne
CID 178077881
1,1,1,4,4,5,5,6,6,7,7,7-dodecafluorohept-2-yne
CID 46898415
1,1,1,2,2,3-hexafluoropropane;hydrate
CID 23202835
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
1,1,1,2,2,3-hexafluoropropane;1,1,1,2-tetrafluoroethane
CID 22481284
ethane;1,1,1,2,2,3-hexafluoropropane
CID 143490804
benzene;1,1,1,2,2,3-hexafluoropropane
CID 174871596
2,3,3,4-tetrafluoro-2-hydroxybutanenitrile
CID 173218202
CID 10951512
CID 10951512
N,N,1,1,2,2,3-heptafluoropropan-1-amine
CID 130266790
2-di(propan-2-yl)phosphanylethyl-di(propan-2-yl)phosphane;1,1,1,4,4,4-hexafluorobut-2-yne;nickel
CID 11016358

Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,5,5,6-octafluorohex-2-yne?
The IUPAC name of 1,1,1,4,4,5,5,6-octafluorohex-2-yne (CID 87288466) is 1,1,1,4,4,5,5,6-octafluorohex-2-yne.
What is the SMILES notation for 1,1,1,4,4,5,5,6-octafluorohex-2-yne?
The canonical SMILES for 1,1,1,4,4,5,5,6-octafluorohex-2-yne is FCC(F)(F)C(F)(F)C#CC(F)(F)F.
What is the InChIKey of 1,1,1,4,4,5,5,6-octafluorohex-2-yne?
The InChIKey is ADGNTAHQPILZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F8/c7-3-5(10,11)4(8,9)1-2-6(12,13)14/h3H2.
What are the key properties of 1,1,1,4,4,5,5,6-octafluorohex-2-yne?
1,1,1,4,4,5,5,6-octafluorohex-2-yne has a molecular weight of 226.07 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,5,5,6-octafluorohex-2-yne is sourced from PubChem (CID 87288466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).