5-[2,2-difluoro-2-(4-propylcyclohexyl)ethyl]-2-(4-ethyl-3-fluorophenyl)-1,3-dioxane

C23H33F3O2 — CID 18344405

IUPAC5-[2,2-difluoro-2-(4-propylcyclohexyl)ethyl]-2-(4-ethyl-3-fluorophenyl)-1,3-dioxane
SMILESCCCC1CCC(C(F)(F)CC2COC(c3ccc(CC)c(F)c3)OC2)CC1
InChIInChI=1S/C23H33F3O2/c1-3-5-16-6-10-20(11-7-16)23(25,26)13-17-14-27-22(28-15-17)19-9-8-18(4-2)21(24)12-19/h8-9,12,16-17,20,22H,3-7,10-11,13-15H2,1-2H3
InChIKeyXDYRXGINTCZAPV-UHFFFAOYSA-N
MW398.51 g/mol
LogP6.68
Rot. Bonds7

About 5-[2,2-difluoro-2-(4-propylcyclohexyl)ethyl]-2-(4-ethyl-3-fluorophenyl)-1,3-dioxane

5-[2,2-difluoro-2-(4-propylcyclohexyl)ethyl]-2-(4-ethyl-3-fluorophenyl)-1,3-dioxane (PubChem CID 18344405) has the molecular formula C23H33F3O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 5-[2,2-difluoro-2-(4-propylcyclohexyl)ethyl]-2-(4-ethyl-3-fluorophenyl)-1,3-dioxane.

Molecular Properties

Compound Name5-[2,2-difluoro-2-(4-propylcyclohexyl)ethyl]-2-(4-ethyl-3-fluorophenyl)-1,3-dioxane
PubChem CID18344405
Molecular FormulaC23H33F3O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name5-[2,2-difluoro-2-(4-propylcyclohexyl)ethyl]-2-(4-ethyl-3-fluorophenyl)-1,3-dioxane
SMILESCCCC1CCC(C(F)(F)CC2COC(c3ccc(CC)c(F)c3)OC2)CC1
InChIInChI=1S/C23H33F3O2/c1-3-5-16-6-10-20(11-7-16)23(25,26)13-17-14-27-22(28-15-17)19-9-8-18(4-2)21(24)12-19/h8-9,12,16-17,20,22H,3-7,10-11,13-15H2,1-2H3
InChIKeyXDYRXGINTCZAPV-UHFFFAOYSA-N
XLogP6.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[2,2-difluoro-2-(4-propylcyclohexyl)ethyl]-2-(4-ethyl-3-fluorophenyl)-1,3-dioxane?
The IUPAC name of 5-[2,2-difluoro-2-(4-propylcyclohexyl)ethyl]-2-(4-ethyl-3-fluorophenyl)-1,3-dioxane (CID 18344405) is 5-[2,2-difluoro-2-(4-propylcyclohexyl)ethyl]-2-(4-ethyl-3-fluorophenyl)-1,3-dioxane.
What is the SMILES notation for 5-[2,2-difluoro-2-(4-propylcyclohexyl)ethyl]-2-(4-ethyl-3-fluorophenyl)-1,3-dioxane?
The canonical SMILES for 5-[2,2-difluoro-2-(4-propylcyclohexyl)ethyl]-2-(4-ethyl-3-fluorophenyl)-1,3-dioxane is CCCC1CCC(C(F)(F)CC2COC(c3ccc(CC)c(F)c3)OC2)CC1.
What is the InChIKey of 5-[2,2-difluoro-2-(4-propylcyclohexyl)ethyl]-2-(4-ethyl-3-fluorophenyl)-1,3-dioxane?
The InChIKey is XDYRXGINTCZAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3O2/c1-3-5-16-6-10-20(11-7-16)23(25,26)13-17-14-27-22(28-15-17)19-9-8-18(4-2)21(24)12-19/h8-9,12,16-17,20,22H,3-7,10-11,13-15H2,1-2H3.
What are the key properties of 5-[2,2-difluoro-2-(4-propylcyclohexyl)ethyl]-2-(4-ethyl-3-fluorophenyl)-1,3-dioxane?
5-[2,2-difluoro-2-(4-propylcyclohexyl)ethyl]-2-(4-ethyl-3-fluorophenyl)-1,3-dioxane has a molecular weight of 398.51 g/mol, XLogP of 6.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,2-difluoro-2-(4-propylcyclohexyl)ethyl]-2-(4-ethyl-3-fluorophenyl)-1,3-dioxane is sourced from PubChem (CID 18344405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).