1-(2-ethenoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane

C17H20F12O3 — CID 58776725

IUPAC1-(2-ethenoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
SMILESC=COC(C1CCC(C(OCOCC)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H20F12O3/c1-3-30-9-32-13(16(24,25)26,17(27,28)29)11-7-5-10(6-8-11)12(31-4-2,14(18,19)20)15(21,22)23/h4,10-11H,2-3,5-9H2,1H3
InChIKeyQBXJXUUORLOTKX-UHFFFAOYSA-N
MW500.32 g/mol
LogP6.69
Rot. Bonds8

About 1-(2-ethenoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane

1-(2-ethenoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane (PubChem CID 58776725) has the molecular formula C17H20F12O3 and a molecular weight of 500.32 g/mol. Its IUPAC name is 1-(2-ethenoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane.

Molecular Properties

Compound Name1-(2-ethenoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
PubChem CID58776725
Molecular FormulaC17H20F12O3
Molecular Weight500.32 g/mol
Exact Mass500.12
IUPAC Name1-(2-ethenoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
SMILESC=COC(C1CCC(C(OCOCC)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H20F12O3/c1-3-30-9-32-13(16(24,25)26,17(27,28)29)11-7-5-10(6-8-11)12(31-4-2,14(18,19)20)15(21,22)23/h4,10-11H,2-3,5-9H2,1H3
InChIKeyQBXJXUUORLOTKX-UHFFFAOYSA-N
XLogP6.69
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.32
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethenoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane?
The IUPAC name of 1-(2-ethenoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane (CID 58776725) is 1-(2-ethenoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane.
What is the SMILES notation for 1-(2-ethenoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane?
The canonical SMILES for 1-(2-ethenoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane is C=COC(C1CCC(C(OCOCC)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(2-ethenoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane?
The InChIKey is QBXJXUUORLOTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F12O3/c1-3-30-9-32-13(16(24,25)26,17(27,28)29)11-7-5-10(6-8-11)12(31-4-2,14(18,19)20)15(21,22)23/h4,10-11H,2-3,5-9H2,1H3.
What are the key properties of 1-(2-ethenoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane?
1-(2-ethenoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane has a molecular weight of 500.32 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethenoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane is sourced from PubChem (CID 58776725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).