2-[4-[[4-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]cyclohexyl]oxy-difluoromethyl]cyclohexyl]-5-ethoxy-1,3-dioxane

C27H41F7O5 — CID 90179948

About 2-[4-[[4-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]cyclohexyl]oxy-difluoromethyl]cyclohexyl]-5-ethoxy-1,3-dioxane

2-[4-[[4-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]cyclohexyl]oxy-difluoromethyl]cyclohexyl]-5-ethoxy-1,3-dioxane (PubChem CID 90179948) has the molecular formula C27H41F7O5 and a molecular weight of 578.61 g/mol. Its IUPAC name is 2-[4-[[4-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]cyclohexyl]oxy-difluoromethyl]cyclohexyl]-5-ethoxy-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[[4-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]cyclohexyl]oxy-difluoromethyl]cyclohexyl]-5-ethoxy-1,3-dioxane
• PubChem CID: 90179948
• Molecular Formula: C27H41F7O5
• Molecular Weight: 578.61 g/mol
• Exact Mass: 578.28
• IUPAC Name: 2-[4-[[4-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]cyclohexyl]oxy-difluoromethyl]cyclohexyl]-5-ethoxy-1,3-dioxane
• SMILES: CCOC1COC(C2CCC(C(F)(F)OC3CCC(C4CCC(C(F)(F)OC(F)(F)F)CC4)CC3)CC2)OC1
• InChI: InChI=1S/C27H41F7O5/c1-2-35-23-15-36-24(37-16-23)19-5-11-20(12-6-19)25(28,29)38-22-13-7-18(8-14-22)17-3-9-21(10-4-17)26(30,31)39-27(32,33)34/h17-24H,2-16H2,1H3
• InChIKey: SDKBTYNJPGSJRT-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.61
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]cyclohexyl]oxy-difluoromethyl]cyclohexyl]-5-ethoxy-1,3-dioxane?

The IUPAC name of 2-[4-[[4-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]cyclohexyl]oxy-difluoromethyl]cyclohexyl]-5-ethoxy-1,3-dioxane (CID 90179948) is 2-[4-[[4-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]cyclohexyl]oxy-difluoromethyl]cyclohexyl]-5-ethoxy-1,3-dioxane.

What is the SMILES notation for 2-[4-[[4-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]cyclohexyl]oxy-difluoromethyl]cyclohexyl]-5-ethoxy-1,3-dioxane?

The canonical SMILES for 2-[4-[[4-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]cyclohexyl]oxy-difluoromethyl]cyclohexyl]-5-ethoxy-1,3-dioxane is CCOC1COC(C2CCC(C(F)(F)OC3CCC(C4CCC(C(F)(F)OC(F)(F)F)CC4)CC3)CC2)OC1.

What is the InChIKey of 2-[4-[[4-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]cyclohexyl]oxy-difluoromethyl]cyclohexyl]-5-ethoxy-1,3-dioxane?

The InChIKey is SDKBTYNJPGSJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41F7O5/c1-2-35-23-15-36-24(37-16-23)19-5-11-20(12-6-19)25(28,29)38-22-13-7-18(8-14-22)17-3-9-21(10-4-17)26(30,31)39-27(32,33)34/h17-24H,2-16H2,1H3.

What are the key properties of 2-[4-[[4-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]cyclohexyl]oxy-difluoromethyl]cyclohexyl]-5-ethoxy-1,3-dioxane?

2-[4-[[4-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]cyclohexyl]oxy-difluoromethyl]cyclohexyl]-5-ethoxy-1,3-dioxane has a molecular weight of 578.61 g/mol, XLogP of 7.67, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]cyclohexyl]oxy-difluoromethyl]cyclohexyl]-5-ethoxy-1,3-dioxane is sourced from PubChem (CID 90179948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).