5-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene

C13H13F9O2 — CID 58818748

IUPAC5-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene
SMILESCCOCOC(C(F)(F)F)(C(F)(F)F)C1(F)C2C=CC(C2)C1(F)F
InChIInChI=1S/C13H13F9O2/c1-2-23-6-24-11(12(17,18)19,13(20,21)22)9(14)7-3-4-8(5-7)10(9,15)16/h3-4,7-8H,2,5-6H2,1H3
InChIKeySLBLTEUPKWBYFX-UHFFFAOYSA-N
MW372.23 g/mol
LogP4.41
Rot. Bonds5

About 5-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene

5-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene (PubChem CID 58818748) has the molecular formula C13H13F9O2 and a molecular weight of 372.23 g/mol. Its IUPAC name is 5-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene
PubChem CID58818748
Molecular FormulaC13H13F9O2
Molecular Weight372.23 g/mol
Exact Mass372.08
IUPAC Name5-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene
SMILESCCOCOC(C(F)(F)F)(C(F)(F)F)C1(F)C2C=CC(C2)C1(F)F
InChIInChI=1S/C13H13F9O2/c1-2-23-6-24-11(12(17,18)19,13(20,21)22)9(14)7-3-4-8(5-7)10(9,15)16/h3-4,7-8H,2,5-6H2,1H3
InChIKeySLBLTEUPKWBYFX-UHFFFAOYSA-N
XLogP4.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene (CID 58818748) is 5-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene is CCOCOC(C(F)(F)F)(C(F)(F)F)C1(F)C2C=CC(C2)C1(F)F.
What is the InChIKey of 5-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene?
The InChIKey is SLBLTEUPKWBYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F9O2/c1-2-23-6-24-11(12(17,18)19,13(20,21)22)9(14)7-3-4-8(5-7)10(9,15)16/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of 5-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene?
5-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene has a molecular weight of 372.23 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 58818748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).