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

C12F22 — CID 550354

IUPAC3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexene
SMILESFC(F)(F)C(F)(F)C(F)(F)C1=C(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C12F22/c13-3(14)1(5(17,18)9(25,26)11(29,30)31)2(4(15,16)8(23,24)7(3,21)22)6(19,20)10(27,28)12(32,33)34
InChIKeyHVNVVHQMDHNIQI-UHFFFAOYSA-N
MW562.09 g/mol
LogP7.50
Rot. Bonds4

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

3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexene (PubChem CID 550354) 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(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexene.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexene
PubChem CID550354
Molecular FormulaC12F22
Molecular Weight562.09 g/mol
Exact Mass561.96
IUPAC Name3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexene
SMILESFC(F)(F)C(F)(F)C(F)(F)C1=C(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C12F22/c13-3(14)1(5(17,18)9(25,26)11(29,30)31)2(4(15,16)8(23,24)7(3,21)22)6(19,20)10(27,28)12(32,33)34
InChIKeyHVNVVHQMDHNIQI-UHFFFAOYSA-N
XLogP7.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
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(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexene?
The IUPAC name of 3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexene (CID 550354) is 3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexene.
What is the SMILES notation for 3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexene?
The canonical SMILES for 3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexene is FC(F)(F)C(F)(F)C(F)(F)C1=C(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexene?
The InChIKey is HVNVVHQMDHNIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12F22/c13-3(14)1(5(17,18)9(25,26)11(29,30)31)2(4(15,16)8(23,24)7(3,21)22)6(19,20)10(27,28)12(32,33)34.
What are the key properties of 3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexene?
3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexene has a molecular weight of 562.09 g/mol, XLogP of 7.50, 4 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(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexene is sourced from PubChem (CID 550354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).