2-[4-(4-methoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane

C21H35F3O3 — CID 19026659

IUPAC2-[4-(4-methoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCOC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1
InChIInChI=1S/C21H35F3O3/c1-25-19-10-8-17(9-11-19)16-4-6-18(7-5-16)20-26-13-15(14-27-20)3-2-12-21(22,23)24/h15-20H,2-14H2,1H3
InChIKeyHEIUOOGTBMCJTF-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.72
Rot. Bonds6

About 2-[4-(4-methoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane

2-[4-(4-methoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane (PubChem CID 19026659) has the molecular formula C21H35F3O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-[4-(4-methoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(4-methoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
PubChem CID19026659
Molecular FormulaC21H35F3O3
Molecular Weight392.50 g/mol
Exact Mass392.25
IUPAC Name2-[4-(4-methoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCOC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1
InChIInChI=1S/C21H35F3O3/c1-25-19-10-8-17(9-11-19)16-4-6-18(7-5-16)20-26-13-15(14-27-20)3-2-12-21(22,23)24/h15-20H,2-14H2,1H3
InChIKeyHEIUOOGTBMCJTF-UHFFFAOYSA-N
XLogP5.72
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The IUPAC name of 2-[4-(4-methoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane (CID 19026659) is 2-[4-(4-methoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane.
What is the SMILES notation for 2-[4-(4-methoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The canonical SMILES for 2-[4-(4-methoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane is COC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1.
What is the InChIKey of 2-[4-(4-methoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The InChIKey is HEIUOOGTBMCJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35F3O3/c1-25-19-10-8-17(9-11-19)16-4-6-18(7-5-16)20-26-13-15(14-27-20)3-2-12-21(22,23)24/h15-20H,2-14H2,1H3.
What are the key properties of 2-[4-(4-methoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
2-[4-(4-methoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane has a molecular weight of 392.50 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane is sourced from PubChem (CID 19026659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).