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

C12HF21O — CID 175369020

IUPAC3,3,4,4,5,5,6,6-octafluoro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)cyclohexene
SMILESFC(F)C(F)(OC1=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/C12HF21O/c13-3(14)7(20,12(31,32)33)34-2-1(4(15,10(25,26)27)11(28,29)30)5(16,17)8(21,22)9(23,24)6(2,18)19/h3H
InChIKeyVTZIGHSIFKCRDT-UHFFFAOYSA-N
MW560.10 g/mol
LogP7.14
Rot. Bonds4

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

3,3,4,4,5,5,6,6-octafluoro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)cyclohexene (PubChem CID 175369020) has the molecular formula C12HF21O and a molecular weight of 560.10 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6-octafluoro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)cyclohexene.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6-octafluoro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)cyclohexene
PubChem CID175369020
Molecular FormulaC12HF21O
Molecular Weight560.10 g/mol
Exact Mass559.97
IUPAC Name3,3,4,4,5,5,6,6-octafluoro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)cyclohexene
SMILESFC(F)C(F)(OC1=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/C12HF21O/c13-3(14)7(20,12(31,32)33)34-2-1(4(15,10(25,26)27)11(28,29)30)5(16,17)8(21,22)9(23,24)6(2,18)19/h3H
InChIKeyVTZIGHSIFKCRDT-UHFFFAOYSA-N
XLogP7.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.10
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6-octafluoro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)cyclohexene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6-octafluoro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)cyclohexene?
The IUPAC name of 3,3,4,4,5,5,6,6-octafluoro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)cyclohexene (CID 175369020) is 3,3,4,4,5,5,6,6-octafluoro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)cyclohexene.
What is the SMILES notation for 3,3,4,4,5,5,6,6-octafluoro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)cyclohexene?
The canonical SMILES for 3,3,4,4,5,5,6,6-octafluoro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)cyclohexene is FC(F)C(F)(OC1=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-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)cyclohexene?
The InChIKey is VTZIGHSIFKCRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12HF21O/c13-3(14)7(20,12(31,32)33)34-2-1(4(15,10(25,26)27)11(28,29)30)5(16,17)8(21,22)9(23,24)6(2,18)19/h3H.
What are the key properties of 3,3,4,4,5,5,6,6-octafluoro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)cyclohexene?
3,3,4,4,5,5,6,6-octafluoro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)cyclohexene has a molecular weight of 560.10 g/mol, XLogP of 7.14, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6-octafluoro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)cyclohexene is sourced from PubChem (CID 175369020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).