2-[4-[4-[4-(difluoromethoxy)-3,5-difluorocyclohexyl]-3-fluorocyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane

C24H37F5O3 — CID 135252209

IUPAC2-[4-[4-[4-(difluoromethoxy)-3,5-difluorocyclohexyl]-3-fluorocyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane
SMILESCC1COC(C2CCC(C3CCC(C4CC(F)C(OC(F)F)C(F)C4)C(F)C3)CC2)OC1
InChIInChI=1S/C24H37F5O3/c1-13-11-30-23(31-12-13)15-4-2-14(3-5-15)16-6-7-18(19(25)8-16)17-9-20(26)22(21(27)10-17)32-24(28)29/h13-24H,2-12H2,1H3
InChIKeyTUZSBPYFTQBAMQ-UHFFFAOYSA-N
MW468.55 g/mol
LogP6.25
Rot. Bonds5

About 2-[4-[4-[4-(difluoromethoxy)-3,5-difluorocyclohexyl]-3-fluorocyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane

2-[4-[4-[4-(difluoromethoxy)-3,5-difluorocyclohexyl]-3-fluorocyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane (PubChem CID 135252209) has the molecular formula C24H37F5O3 and a molecular weight of 468.55 g/mol. Its IUPAC name is 2-[4-[4-[4-(difluoromethoxy)-3,5-difluorocyclohexyl]-3-fluorocyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-[4-(difluoromethoxy)-3,5-difluorocyclohexyl]-3-fluorocyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane
PubChem CID135252209
Molecular FormulaC24H37F5O3
Molecular Weight468.55 g/mol
Exact Mass468.27
IUPAC Name2-[4-[4-[4-(difluoromethoxy)-3,5-difluorocyclohexyl]-3-fluorocyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane
SMILESCC1COC(C2CCC(C3CCC(C4CC(F)C(OC(F)F)C(F)C4)C(F)C3)CC2)OC1
InChIInChI=1S/C24H37F5O3/c1-13-11-30-23(31-12-13)15-4-2-14(3-5-15)16-6-7-18(19(25)8-16)17-9-20(26)22(21(27)10-17)32-24(28)29/h13-24H,2-12H2,1H3
InChIKeyTUZSBPYFTQBAMQ-UHFFFAOYSA-N
XLogP6.25
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Fluoro-5-(4-pentylcyclohexyl)-2-(4-propylcyclohexyl)-1,3-dioxane
CID 17781232
2-(2-Fluoroethyl)-5-[4-(4-methylcyclohexyl)cyclohexyl]-1,3-dioxane
CID 18344137
2-(2-Fluoroethyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane
CID 18344139
2-[4-(2-Fluoroethyl)cyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane
CID 18344175
2-[4-(2-Fluoroethyl)cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane
CID 18344177
2-[4-[4-(2-Fluoroethyl)cyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane
CID 18344196
2-[4-[4-(2-Fluoroethyl)cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 18344199
2-[4-(4-Hexoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
CID 19026516
2-[4-(4-Butylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
CID 19026549
2-(4-Pentylcyclohexyl)-4-(4,4,4-trifluorobutyl)-1,3-dioxane
CID 19026560
2-[4-(4-Hexylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
CID 19026582
2-(4-Heptylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane
CID 19026603

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(difluoromethoxy)-3,5-difluorocyclohexyl]-3-fluorocyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane?
The IUPAC name of 2-[4-[4-[4-(difluoromethoxy)-3,5-difluorocyclohexyl]-3-fluorocyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane (CID 135252209) is 2-[4-[4-[4-(difluoromethoxy)-3,5-difluorocyclohexyl]-3-fluorocyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-[4-(difluoromethoxy)-3,5-difluorocyclohexyl]-3-fluorocyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane?
The canonical SMILES for 2-[4-[4-[4-(difluoromethoxy)-3,5-difluorocyclohexyl]-3-fluorocyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane is CC1COC(C2CCC(C3CCC(C4CC(F)C(OC(F)F)C(F)C4)C(F)C3)CC2)OC1.
What is the InChIKey of 2-[4-[4-[4-(difluoromethoxy)-3,5-difluorocyclohexyl]-3-fluorocyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane?
The InChIKey is TUZSBPYFTQBAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37F5O3/c1-13-11-30-23(31-12-13)15-4-2-14(3-5-15)16-6-7-18(19(25)8-16)17-9-20(26)22(21(27)10-17)32-24(28)29/h13-24H,2-12H2,1H3.
What are the key properties of 2-[4-[4-[4-(difluoromethoxy)-3,5-difluorocyclohexyl]-3-fluorocyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane?
2-[4-[4-[4-(difluoromethoxy)-3,5-difluorocyclohexyl]-3-fluorocyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane has a molecular weight of 468.55 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(difluoromethoxy)-3,5-difluorocyclohexyl]-3-fluorocyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane is sourced from PubChem (CID 135252209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).