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

C24H36F6O3 — CID 87171869

IUPAC2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]-3-fluorocyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane
SMILESCC1COC(C2CCC(C3CCC(C4CC(F)C(OC(F)(F)F)C(F)C4)C(F)C3)CC2)OC1
InChIInChI=1S/C24H36F6O3/c1-13-11-31-23(32-12-13)15-4-2-14(3-5-15)16-6-7-18(19(25)8-16)17-9-20(26)22(21(27)10-17)33-24(28,29)30/h13-23H,2-12H2,1H3
InChIKeyXMUNVARUVIOZFY-UHFFFAOYSA-N
MW486.54 g/mol
LogP6.55
Rot. Bonds4

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

2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]-3-fluorocyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane (PubChem CID 87171869) has the molecular formula C24H36F6O3 and a molecular weight of 486.54 g/mol. Its IUPAC name is 2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]-3-fluorocyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]-3-fluorocyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane
PubChem CID87171869
Molecular FormulaC24H36F6O3
Molecular Weight486.54 g/mol
Exact Mass486.26
IUPAC Name2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]-3-fluorocyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane
SMILESCC1COC(C2CCC(C3CCC(C4CC(F)C(OC(F)(F)F)C(F)C4)C(F)C3)CC2)OC1
InChIInChI=1S/C24H36F6O3/c1-13-11-31-23(32-12-13)15-4-2-14(3-5-15)16-6-7-18(19(25)8-16)17-9-20(26)22(21(27)10-17)33-24(28,29)30/h13-23H,2-12H2,1H3
InChIKeyXMUNVARUVIOZFY-UHFFFAOYSA-N
XLogP6.55
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]-3-fluorocyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]-3-fluorocyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane?
The IUPAC name of 2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]-3-fluorocyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane (CID 87171869) is 2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]-3-fluorocyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]-3-fluorocyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane?
The canonical SMILES for 2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]-3-fluorocyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane is CC1COC(C2CCC(C3CCC(C4CC(F)C(OC(F)(F)F)C(F)C4)C(F)C3)CC2)OC1.
What is the InChIKey of 2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]-3-fluorocyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane?
The InChIKey is XMUNVARUVIOZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F6O3/c1-13-11-31-23(32-12-13)15-4-2-14(3-5-15)16-6-7-18(19(25)8-16)17-9-20(26)22(21(27)10-17)33-24(28,29)30/h13-23H,2-12H2,1H3.
What are the key properties of 2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]-3-fluorocyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane?
2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]-3-fluorocyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane has a molecular weight of 486.54 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]-3-fluorocyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane is sourced from PubChem (CID 87171869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).