2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]cyclohexyl]-5-propyl-1,3-dioxane

C29H28F12O5 — CID 90180126

About 2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]cyclohexyl]-5-propyl-1,3-dioxane

2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]cyclohexyl]-5-propyl-1,3-dioxane (PubChem CID 90180126) has the molecular formula C29H28F12O5 and a molecular weight of 684.51 g/mol. Its IUPAC name is 2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]cyclohexyl]-5-propyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]cyclohexyl]-5-propyl-1,3-dioxane
• PubChem CID: 90180126
• Molecular Formula: C29H28F12O5
• Molecular Weight: 684.51 g/mol
• Exact Mass: 684.17
• IUPAC Name: 2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]cyclohexyl]-5-propyl-1,3-dioxane
• SMILES: CCCC1COC(C2CCC(C(F)(F)Oc3ccc(C(F)(F)Oc4cc(F)c(C(F)(F)OC(F)(F)F)c(F)c4)c(F)c3)CC2)OC1
• InChI: InChI=1S/C29H28F12O5/c1-2-3-15-13-42-25(43-14-15)16-4-6-17(7-5-16)26(33,34)44-18-8-9-20(21(30)10-18)27(35,36)45-19-11-22(31)24(23(32)12-19)28(37,38)46-29(39,40)41/h8-12,15-17,25H,2-7,13-14H2,1H3
• InChIKey: UWGMVZSJNOUIJU-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.51
LogP ≤ 5	9.39
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]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]cyclohexyl]-5-propyl-1,3-dioxane?

The IUPAC name of 2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]cyclohexyl]-5-propyl-1,3-dioxane (CID 90180126) is 2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]cyclohexyl]-5-propyl-1,3-dioxane.

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

The canonical SMILES for 2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]cyclohexyl]-5-propyl-1,3-dioxane is CCCC1COC(C2CCC(C(F)(F)Oc3ccc(C(F)(F)Oc4cc(F)c(C(F)(F)OC(F)(F)F)c(F)c4)c(F)c3)CC2)OC1.

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

The InChIKey is UWGMVZSJNOUIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F12O5/c1-2-3-15-13-42-25(43-14-15)16-4-6-17(7-5-16)26(33,34)44-18-8-9-20(21(30)10-18)27(35,36)45-19-11-22(31)24(23(32)12-19)28(37,38)46-29(39,40)41/h8-12,15-17,25H,2-7,13-14H2,1H3.

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

2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]cyclohexyl]-5-propyl-1,3-dioxane has a molecular weight of 684.51 g/mol, XLogP of 9.39, 11 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]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]cyclohexyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 90180126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).