5-(4-butylcyclohexyl)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-1,3-dioxane

C27H37F5O2 — CID 20656876

IUPAC5-(4-butylcyclohexyl)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-1,3-dioxane
SMILESCCCCC1CCC(C2COC(C3CCC(c4cc(F)c(C(F)(F)F)c(F)c4)CC3)OC2)CC1
InChIInChI=1S/C27H37F5O2/c1-2-3-4-17-5-7-19(8-6-17)22-15-33-26(34-16-22)20-11-9-18(10-12-20)21-13-23(28)25(24(29)14-21)27(30,31)32/h13-14,17-20,22,26H,2-12,15-16H2,1H3
InChIKeyCUEIWVDBRCZJDH-UHFFFAOYSA-N
MW488.58 g/mol
LogP8.24
Rot. Bonds6

About 5-(4-butylcyclohexyl)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-1,3-dioxane

5-(4-butylcyclohexyl)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-1,3-dioxane (PubChem CID 20656876) has the molecular formula C27H37F5O2 and a molecular weight of 488.58 g/mol. Its IUPAC name is 5-(4-butylcyclohexyl)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name5-(4-butylcyclohexyl)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-1,3-dioxane
PubChem CID20656876
Molecular FormulaC27H37F5O2
Molecular Weight488.58 g/mol
Exact Mass488.27
IUPAC Name5-(4-butylcyclohexyl)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-1,3-dioxane
SMILESCCCCC1CCC(C2COC(C3CCC(c4cc(F)c(C(F)(F)F)c(F)c4)CC3)OC2)CC1
InChIInChI=1S/C27H37F5O2/c1-2-3-4-17-5-7-19(8-6-17)22-15-33-26(34-16-22)20-11-9-18(10-12-20)21-13-23(28)25(24(29)14-21)27(30,31)32/h13-14,17-20,22,26H,2-12,15-16H2,1H3
InChIKeyCUEIWVDBRCZJDH-UHFFFAOYSA-N
XLogP8.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-(4-butylcyclohexyl)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-1,3-dioxane with MolForge

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Related Compounds

2-[4-[3,5-difluoro-4-(1,3,3,3-tetrafluoroprop-1-enyl)phenyl]cyclohexyl]-5-(4-pentylcyclohexyl)-1,3-dioxane
CID 123153909
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-5-(methoxymethyl)-1,3-dioxane
CID 122500670
5-(4-butylcyclohexyl)-2-[6-(3,4,5-trifluorophenyl)oxan-3-yl]-1,3-dioxane
CID 25031641
5-nonyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane
CID 150918398
2-[4-(3-fluoro-4-methylphenyl)cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane
CID 20656726
2-[chloro(difluoro)methyl]-1,3-difluoro-5-(4-fluorocyclohexyl)benzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentyl-1,3-dioxane
CID 158294877
2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene
CID 89280295
2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 20653816
1,3-difluoro-5-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene
CID 54517135
2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene
CID 20654003
5-[4-[2-(4-decylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 54260786
5-[4-[(E)-4-(4-butylcyclohexyl)but-1-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 139629279

Frequently Asked Questions

What is the IUPAC name of 5-(4-butylcyclohexyl)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-1,3-dioxane?
The IUPAC name of 5-(4-butylcyclohexyl)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-1,3-dioxane (CID 20656876) is 5-(4-butylcyclohexyl)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 5-(4-butylcyclohexyl)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-1,3-dioxane?
The canonical SMILES for 5-(4-butylcyclohexyl)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-1,3-dioxane is CCCCC1CCC(C2COC(C3CCC(c4cc(F)c(C(F)(F)F)c(F)c4)CC3)OC2)CC1.
What is the InChIKey of 5-(4-butylcyclohexyl)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-1,3-dioxane?
The InChIKey is CUEIWVDBRCZJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F5O2/c1-2-3-4-17-5-7-19(8-6-17)22-15-33-26(34-16-22)20-11-9-18(10-12-20)21-13-23(28)25(24(29)14-21)27(30,31)32/h13-14,17-20,22,26H,2-12,15-16H2,1H3.
What are the key properties of 5-(4-butylcyclohexyl)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-1,3-dioxane?
5-(4-butylcyclohexyl)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-1,3-dioxane has a molecular weight of 488.58 g/mol, XLogP of 8.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butylcyclohexyl)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 20656876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).