5-ethyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane

C14H19F3O3 — CID 54570193

IUPAC5-ethyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCC1COC(C2=CCC(OCC(F)(F)F)C=C2)OC1
InChIInChI=1S/C14H19F3O3/c1-2-10-7-18-13(19-8-10)11-3-5-12(6-4-11)20-9-14(15,16)17/h3-5,10,12-13H,2,6-9H2,1H3
InChIKeyZWRWMMYRKLWUHQ-UHFFFAOYSA-N
MW292.30 g/mol
LogP3.22
Rot. Bonds4

About 5-ethyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane

5-ethyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (PubChem CID 54570193) has the molecular formula C14H19F3O3 and a molecular weight of 292.30 g/mol. Its IUPAC name is 5-ethyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-ethyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
PubChem CID54570193
Molecular FormulaC14H19F3O3
Molecular Weight292.30 g/mol
Exact Mass292.13
IUPAC Name5-ethyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCC1COC(C2=CCC(OCC(F)(F)F)C=C2)OC1
InChIInChI=1S/C14H19F3O3/c1-2-10-7-18-13(19-8-10)11-3-5-12(6-4-11)20-9-14(15,16)17/h3-5,10,12-13H,2,6-9H2,1H3
InChIKeyZWRWMMYRKLWUHQ-UHFFFAOYSA-N
XLogP3.22
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The IUPAC name of 5-ethyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (CID 54570193) is 5-ethyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.
What is the SMILES notation for 5-ethyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The canonical SMILES for 5-ethyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is CCC1COC(C2=CCC(OCC(F)(F)F)C=C2)OC1.
What is the InChIKey of 5-ethyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The InChIKey is ZWRWMMYRKLWUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O3/c1-2-10-7-18-13(19-8-10)11-3-5-12(6-4-11)20-9-14(15,16)17/h3-5,10,12-13H,2,6-9H2,1H3.
What are the key properties of 5-ethyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
5-ethyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane has a molecular weight of 292.30 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is sourced from PubChem (CID 54570193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).