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

C22H37F3O3 — CID 19026688

IUPAC2-[4-(4-ethoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCOC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1
InChIInChI=1S/C22H37F3O3/c1-2-26-20-11-9-18(10-12-20)17-5-7-19(8-6-17)21-27-14-16(15-28-21)4-3-13-22(23,24)25/h16-21H,2-15H2,1H3
InChIKeyBKBJDHLILAKAKW-UHFFFAOYSA-N
MW406.53 g/mol
LogP6.11
Rot. Bonds7

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

2-[4-(4-ethoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane (PubChem CID 19026688) has the molecular formula C22H37F3O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[4-(4-ethoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(4-ethoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
PubChem CID19026688
Molecular FormulaC22H37F3O3
Molecular Weight406.53 g/mol
Exact Mass406.27
IUPAC Name2-[4-(4-ethoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCOC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1
InChIInChI=1S/C22H37F3O3/c1-2-26-20-11-9-18(10-12-20)17-5-7-19(8-6-17)21-27-14-16(15-28-21)4-3-13-22(23,24)25/h16-21H,2-15H2,1H3
InChIKeyBKBJDHLILAKAKW-UHFFFAOYSA-N
XLogP6.11
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The IUPAC name of 2-[4-(4-ethoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane (CID 19026688) is 2-[4-(4-ethoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane.
What is the SMILES notation for 2-[4-(4-ethoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The canonical SMILES for 2-[4-(4-ethoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane is CCOC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1.
What is the InChIKey of 2-[4-(4-ethoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The InChIKey is BKBJDHLILAKAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37F3O3/c1-2-26-20-11-9-18(10-12-20)17-5-7-19(8-6-17)21-27-14-16(15-28-21)4-3-13-22(23,24)25/h16-21H,2-15H2,1H3.
What are the key properties of 2-[4-(4-ethoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
2-[4-(4-ethoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane has a molecular weight of 406.53 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane is sourced from PubChem (CID 19026688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).