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

C22H37F3O2 — CID 19026634

IUPAC2-[4-(4-ethylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1
InChIInChI=1S/C22H37F3O2/c1-2-16-5-7-18(8-6-16)19-9-11-20(12-10-19)21-26-14-17(15-27-21)4-3-13-22(23,24)25/h16-21H,2-15H2,1H3
InChIKeyBBTKXJBPJDSEMD-UHFFFAOYSA-N
MW390.53 g/mol
LogP6.73
Rot. Bonds6

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

2-[4-(4-ethylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane (PubChem CID 19026634) has the molecular formula C22H37F3O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-[4-(4-ethylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(4-ethylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
PubChem CID19026634
Molecular FormulaC22H37F3O2
Molecular Weight390.53 g/mol
Exact Mass390.27
IUPAC Name2-[4-(4-ethylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1
InChIInChI=1S/C22H37F3O2/c1-2-16-5-7-18(8-6-16)19-9-11-20(12-10-19)21-26-14-17(15-27-21)4-3-13-22(23,24)25/h16-21H,2-15H2,1H3
InChIKeyBBTKXJBPJDSEMD-UHFFFAOYSA-N
XLogP6.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The IUPAC name of 2-[4-(4-ethylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane (CID 19026634) is 2-[4-(4-ethylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane.
What is the SMILES notation for 2-[4-(4-ethylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The canonical SMILES for 2-[4-(4-ethylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane is CCC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1.
What is the InChIKey of 2-[4-(4-ethylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The InChIKey is BBTKXJBPJDSEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37F3O2/c1-2-16-5-7-18(8-6-16)19-9-11-20(12-10-19)21-26-14-17(15-27-21)4-3-13-22(23,24)25/h16-21H,2-15H2,1H3.
What are the key properties of 2-[4-(4-ethylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
2-[4-(4-ethylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane has a molecular weight of 390.53 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane is sourced from PubChem (CID 19026634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).