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

C12H3F21O — CID 167433154

IUPAC1,1,2,2,3,3,4,4-octafluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclohexane
SMILESFC(F)(F)C(OC1C(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/C12H3F21O/c13-4(11(28,29)30,12(31,32)33)1-2(34-3(7(18,19)20)8(21,22)23)6(16,17)10(26,27)9(24,25)5(1,14)15/h1-3H
InChIKeyQMPAMYVDUHCBRC-UHFFFAOYSA-N
MW562.11 g/mol
LogP6.87
Rot. Bonds3

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

1,1,2,2,3,3,4,4-octafluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclohexane (PubChem CID 167433154) has the molecular formula C12H3F21O and a molecular weight of 562.11 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4-octafluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclohexane.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4-octafluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclohexane
PubChem CID167433154
Molecular FormulaC12H3F21O
Molecular Weight562.11 g/mol
Exact Mass561.98
IUPAC Name1,1,2,2,3,3,4,4-octafluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclohexane
SMILESFC(F)(F)C(OC1C(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/C12H3F21O/c13-4(11(28,29)30,12(31,32)33)1-2(34-3(7(18,19)20)8(21,22)23)6(16,17)10(26,27)9(24,25)5(1,14)15/h1-3H
InChIKeyQMPAMYVDUHCBRC-UHFFFAOYSA-N
XLogP6.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.11
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclohexane?
The IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclohexane (CID 167433154) is 1,1,2,2,3,3,4,4-octafluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclohexane.
What is the SMILES notation for 1,1,2,2,3,3,4,4-octafluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclohexane?
The canonical SMILES for 1,1,2,2,3,3,4,4-octafluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclohexane is FC(F)(F)C(OC1C(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 1,1,2,2,3,3,4,4-octafluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclohexane?
The InChIKey is QMPAMYVDUHCBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3F21O/c13-4(11(28,29)30,12(31,32)33)1-2(34-3(7(18,19)20)8(21,22)23)6(16,17)10(26,27)9(24,25)5(1,14)15/h1-3H.
What are the key properties of 1,1,2,2,3,3,4,4-octafluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclohexane?
1,1,2,2,3,3,4,4-octafluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclohexane has a molecular weight of 562.11 g/mol, XLogP of 6.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4-octafluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclohexane is sourced from PubChem (CID 167433154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).