6-(2-bicyclo[2.2.1]hept-5-enyl)-4-(1-ethoxyethoxy)-5,5-difluoro-2-propyl-4-(trifluoromethyl)-1,3-dioxane

C19H27F5O4 — CID 59310475

IUPAC6-(2-bicyclo[2.2.1]hept-5-enyl)-4-(1-ethoxyethoxy)-5,5-difluoro-2-propyl-4-(trifluoromethyl)-1,3-dioxane
SMILESCCCC1OC(C2CC3C=CC2C3)C(F)(F)C(OC(C)OCC)(C(F)(F)F)O1
InChIInChI=1S/C19H27F5O4/c1-4-6-15-26-16(14-10-12-7-8-13(14)9-12)17(20,21)18(28-15,19(22,23)24)27-11(3)25-5-2/h7-8,11-16H,4-6,9-10H2,1-3H3
InChIKeyJZDQOTDCIRQPMF-UHFFFAOYSA-N
MW414.41 g/mol
LogP5.03
Rot. Bonds7

About 6-(2-bicyclo[2.2.1]hept-5-enyl)-4-(1-ethoxyethoxy)-5,5-difluoro-2-propyl-4-(trifluoromethyl)-1,3-dioxane

6-(2-bicyclo[2.2.1]hept-5-enyl)-4-(1-ethoxyethoxy)-5,5-difluoro-2-propyl-4-(trifluoromethyl)-1,3-dioxane (PubChem CID 59310475) has the molecular formula C19H27F5O4 and a molecular weight of 414.41 g/mol. Its IUPAC name is 6-(2-bicyclo[2.2.1]hept-5-enyl)-4-(1-ethoxyethoxy)-5,5-difluoro-2-propyl-4-(trifluoromethyl)-1,3-dioxane.

Molecular Properties

Compound Name6-(2-bicyclo[2.2.1]hept-5-enyl)-4-(1-ethoxyethoxy)-5,5-difluoro-2-propyl-4-(trifluoromethyl)-1,3-dioxane
PubChem CID59310475
Molecular FormulaC19H27F5O4
Molecular Weight414.41 g/mol
Exact Mass414.18
IUPAC Name6-(2-bicyclo[2.2.1]hept-5-enyl)-4-(1-ethoxyethoxy)-5,5-difluoro-2-propyl-4-(trifluoromethyl)-1,3-dioxane
SMILESCCCC1OC(C2CC3C=CC2C3)C(F)(F)C(OC(C)OCC)(C(F)(F)F)O1
InChIInChI=1S/C19H27F5O4/c1-4-6-15-26-16(14-10-12-7-8-13(14)9-12)17(20,21)18(28-15,19(22,23)24)27-11(3)25-5-2/h7-8,11-16H,4-6,9-10H2,1-3H3
InChIKeyJZDQOTDCIRQPMF-UHFFFAOYSA-N
XLogP5.03
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.41
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 6-(2-bicyclo[2.2.1]hept-5-enyl)-4-(1-ethoxyethoxy)-5,5-difluoro-2-propyl-4-(trifluoromethyl)-1,3-dioxane?
The IUPAC name of 6-(2-bicyclo[2.2.1]hept-5-enyl)-4-(1-ethoxyethoxy)-5,5-difluoro-2-propyl-4-(trifluoromethyl)-1,3-dioxane (CID 59310475) is 6-(2-bicyclo[2.2.1]hept-5-enyl)-4-(1-ethoxyethoxy)-5,5-difluoro-2-propyl-4-(trifluoromethyl)-1,3-dioxane.
What is the SMILES notation for 6-(2-bicyclo[2.2.1]hept-5-enyl)-4-(1-ethoxyethoxy)-5,5-difluoro-2-propyl-4-(trifluoromethyl)-1,3-dioxane?
The canonical SMILES for 6-(2-bicyclo[2.2.1]hept-5-enyl)-4-(1-ethoxyethoxy)-5,5-difluoro-2-propyl-4-(trifluoromethyl)-1,3-dioxane is CCCC1OC(C2CC3C=CC2C3)C(F)(F)C(OC(C)OCC)(C(F)(F)F)O1.
What is the InChIKey of 6-(2-bicyclo[2.2.1]hept-5-enyl)-4-(1-ethoxyethoxy)-5,5-difluoro-2-propyl-4-(trifluoromethyl)-1,3-dioxane?
The InChIKey is JZDQOTDCIRQPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F5O4/c1-4-6-15-26-16(14-10-12-7-8-13(14)9-12)17(20,21)18(28-15,19(22,23)24)27-11(3)25-5-2/h7-8,11-16H,4-6,9-10H2,1-3H3.
What are the key properties of 6-(2-bicyclo[2.2.1]hept-5-enyl)-4-(1-ethoxyethoxy)-5,5-difluoro-2-propyl-4-(trifluoromethyl)-1,3-dioxane?
6-(2-bicyclo[2.2.1]hept-5-enyl)-4-(1-ethoxyethoxy)-5,5-difluoro-2-propyl-4-(trifluoromethyl)-1,3-dioxane has a molecular weight of 414.41 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bicyclo[2.2.1]hept-5-enyl)-4-(1-ethoxyethoxy)-5,5-difluoro-2-propyl-4-(trifluoromethyl)-1,3-dioxane is sourced from PubChem (CID 59310475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).