5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]-1,3-dioxane

C20H27F3O3 — CID 15114024

IUPAC5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]-1,3-dioxane
SMILESCCCC1COC(C2CCC(c3ccc(OC(F)(F)F)cc3)CC2)OC1
InChIInChI=1S/C20H27F3O3/c1-2-3-14-12-24-19(25-13-14)17-6-4-15(5-7-17)16-8-10-18(11-9-16)26-20(21,22)23/h8-11,14-15,17,19H,2-7,12-13H2,1H3
InChIKeyYWVZRSWYJUBLBW-UHFFFAOYSA-N
MW372.43 g/mol
LogP5.65
Rot. Bonds5

About 5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]-1,3-dioxane

5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]-1,3-dioxane (PubChem CID 15114024) has the molecular formula C20H27F3O3 and a molecular weight of 372.43 g/mol. Its IUPAC name is 5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]-1,3-dioxane
PubChem CID15114024
Molecular FormulaC20H27F3O3
Molecular Weight372.43 g/mol
Exact Mass372.19
IUPAC Name5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]-1,3-dioxane
SMILESCCCC1COC(C2CCC(c3ccc(OC(F)(F)F)cc3)CC2)OC1
InChIInChI=1S/C20H27F3O3/c1-2-3-14-12-24-19(25-13-14)17-6-4-15(5-7-17)16-8-10-18(11-9-16)26-20(21,22)23/h8-11,14-15,17,19H,2-7,12-13H2,1H3
InChIKeyYWVZRSWYJUBLBW-UHFFFAOYSA-N
XLogP5.65
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.43
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]-1,3-dioxane?
The IUPAC name of 5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]-1,3-dioxane (CID 15114024) is 5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]-1,3-dioxane?
The canonical SMILES for 5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]-1,3-dioxane is CCCC1COC(C2CCC(c3ccc(OC(F)(F)F)cc3)CC2)OC1.
What is the InChIKey of 5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]-1,3-dioxane?
The InChIKey is YWVZRSWYJUBLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3O3/c1-2-3-14-12-24-19(25-13-14)17-6-4-15(5-7-17)16-8-10-18(11-9-16)26-20(21,22)23/h8-11,14-15,17,19H,2-7,12-13H2,1H3.
What are the key properties of 5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]-1,3-dioxane?
5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]-1,3-dioxane has a molecular weight of 372.43 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 15114024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).