3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexene

C12F22 — CID 155681395

IUPAC3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexene
SMILESFC(F)(F)C(F)(C1=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C(F)(F)F
InChIInChI=1S/C12F22/c13-3(9(23,24)25,10(26,27)28)1-2(4(14,11(29,30)31)12(32,33)34)6(17,18)8(21,22)7(19,20)5(1,15)16
InChIKeyMLTBHNVRALGYFH-UHFFFAOYSA-N
MW562.09 g/mol
LogP7.50
Rot. Bonds2

About 3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexene

3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexene (PubChem CID 155681395) has the molecular formula C12F22 and a molecular weight of 562.09 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexene.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexene
PubChem CID155681395
Molecular FormulaC12F22
Molecular Weight562.09 g/mol
Exact Mass561.96
IUPAC Name3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexene
SMILESFC(F)(F)C(F)(C1=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C(F)(F)F
InChIInChI=1S/C12F22/c13-3(9(23,24)25,10(26,27)28)1-2(4(14,11(29,30)31)12(32,33)34)6(17,18)8(21,22)7(19,20)5(1,15)16
InChIKeyMLTBHNVRALGYFH-UHFFFAOYSA-N
XLogP7.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.09
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexene?
The IUPAC name of 3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexene (CID 155681395) is 3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexene.
What is the SMILES notation for 3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexene?
The canonical SMILES for 3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexene is FC(F)(F)C(F)(C1=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexene?
The InChIKey is MLTBHNVRALGYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12F22/c13-3(9(23,24)25,10(26,27)28)1-2(4(14,11(29,30)31)12(32,33)34)6(17,18)8(21,22)7(19,20)5(1,15)16.
What are the key properties of 3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexene?
3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexene has a molecular weight of 562.09 g/mol, XLogP of 7.50, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexene is sourced from PubChem (CID 155681395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).