5-[4-(4-ethylcyclohexyl)cyclohexyl]-2,2-difluoro-1,3-dioxane

C18H30F2O2 — CID 154524113

IUPAC5-[4-(4-ethylcyclohexyl)cyclohexyl]-2,2-difluoro-1,3-dioxane
SMILESCCC1CCC(C2CCC(C3COC(F)(F)OC3)CC2)CC1
InChIInChI=1S/C18H30F2O2/c1-2-13-3-5-14(6-4-13)15-7-9-16(10-8-15)17-11-21-18(19,20)22-12-17/h13-17H,2-12H2,1H3
InChIKeySRNIQRYKVOWWIJ-UHFFFAOYSA-N
MW316.43 g/mol
LogP5.22
Rot. Bonds3

About 5-[4-(4-ethylcyclohexyl)cyclohexyl]-2,2-difluoro-1,3-dioxane

5-[4-(4-ethylcyclohexyl)cyclohexyl]-2,2-difluoro-1,3-dioxane (PubChem CID 154524113) has the molecular formula C18H30F2O2 and a molecular weight of 316.43 g/mol. Its IUPAC name is 5-[4-(4-ethylcyclohexyl)cyclohexyl]-2,2-difluoro-1,3-dioxane.

Molecular Properties

Compound Name5-[4-(4-ethylcyclohexyl)cyclohexyl]-2,2-difluoro-1,3-dioxane
PubChem CID154524113
Molecular FormulaC18H30F2O2
Molecular Weight316.43 g/mol
Exact Mass316.22
IUPAC Name5-[4-(4-ethylcyclohexyl)cyclohexyl]-2,2-difluoro-1,3-dioxane
SMILESCCC1CCC(C2CCC(C3COC(F)(F)OC3)CC2)CC1
InChIInChI=1S/C18H30F2O2/c1-2-13-3-5-14(6-4-13)15-7-9-16(10-8-15)17-11-21-18(19,20)22-12-17/h13-17H,2-12H2,1H3
InChIKeySRNIQRYKVOWWIJ-UHFFFAOYSA-N
XLogP5.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.43
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethylcyclohexyl)cyclohexyl]-2,2-difluoro-1,3-dioxane?
The IUPAC name of 5-[4-(4-ethylcyclohexyl)cyclohexyl]-2,2-difluoro-1,3-dioxane (CID 154524113) is 5-[4-(4-ethylcyclohexyl)cyclohexyl]-2,2-difluoro-1,3-dioxane.
What is the SMILES notation for 5-[4-(4-ethylcyclohexyl)cyclohexyl]-2,2-difluoro-1,3-dioxane?
The canonical SMILES for 5-[4-(4-ethylcyclohexyl)cyclohexyl]-2,2-difluoro-1,3-dioxane is CCC1CCC(C2CCC(C3COC(F)(F)OC3)CC2)CC1.
What is the InChIKey of 5-[4-(4-ethylcyclohexyl)cyclohexyl]-2,2-difluoro-1,3-dioxane?
The InChIKey is SRNIQRYKVOWWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F2O2/c1-2-13-3-5-14(6-4-13)15-7-9-16(10-8-15)17-11-21-18(19,20)22-12-17/h13-17H,2-12H2,1H3.
What are the key properties of 5-[4-(4-ethylcyclohexyl)cyclohexyl]-2,2-difluoro-1,3-dioxane?
5-[4-(4-ethylcyclohexyl)cyclohexyl]-2,2-difluoro-1,3-dioxane has a molecular weight of 316.43 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethylcyclohexyl)cyclohexyl]-2,2-difluoro-1,3-dioxane is sourced from PubChem (CID 154524113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).