2-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane

C27H39F3O2 — CID 118594136

IUPAC2-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
SMILESCCCC1(F)COC(C2CCC(C3CCC(c4ccc(CC)c(F)c4F)CC3)CC2)OC1
InChIInChI=1S/C27H39F3O2/c1-3-15-27(30)16-31-26(32-17-27)22-11-7-20(8-12-22)19-5-9-21(10-6-19)23-14-13-18(4-2)24(28)25(23)29/h13-14,19-22,26H,3-12,15-17H2,1-2H3
InChIKeyRUWRTDYLKBDUFH-UHFFFAOYSA-N
MW452.60 g/mol
LogP7.49
Rot. Bonds6

About 2-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane

2-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane (PubChem CID 118594136) has the molecular formula C27H39F3O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
PubChem CID118594136
Molecular FormulaC27H39F3O2
Molecular Weight452.60 g/mol
Exact Mass452.29
IUPAC Name2-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
SMILESCCCC1(F)COC(C2CCC(C3CCC(c4ccc(CC)c(F)c4F)CC3)CC2)OC1
InChIInChI=1S/C27H39F3O2/c1-3-15-27(30)16-31-26(32-17-27)22-11-7-20(8-12-22)19-5-9-21(10-6-19)23-14-13-18(4-2)24(28)25(23)29/h13-14,19-22,26H,3-12,15-17H2,1-2H3
InChIKeyRUWRTDYLKBDUFH-UHFFFAOYSA-N
XLogP7.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane with MolForge

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Related Compounds

2-[4-[2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]ethenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
CID 123490034
2-[4-[4-(3-chloro-4-ethoxy-2-fluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118594220
2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118593950
2-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118594074
2-[(E)-2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-1,2-difluoroethenyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118594125
2-[4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexen-1-yl]-5-fluoro-5-propyl-1,3-dioxane
CID 118594181
1-[4-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-ethyl-2,3-difluorobenzene
CID 67738107
1-ethoxy-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene
CID 58140713
5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-propylcyclohexyl)-1,3-dioxane
CID 67968714
2,3-difluoro-1-propyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-propylbenzene
CID 157321336
2-[4-(4-ethoxycyclohexyl)-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118593933
3-ethyl-4,6-difluoro-7-(4-methylcyclohexyl)dibenzofuran
CID 90863117

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane?
The IUPAC name of 2-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane (CID 118594136) is 2-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane is CCCC1(F)COC(C2CCC(C3CCC(c4ccc(CC)c(F)c4F)CC3)CC2)OC1.
What is the InChIKey of 2-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane?
The InChIKey is RUWRTDYLKBDUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F3O2/c1-3-15-27(30)16-31-26(32-17-27)22-11-7-20(8-12-22)19-5-9-21(10-6-19)23-14-13-18(4-2)24(28)25(23)29/h13-14,19-22,26H,3-12,15-17H2,1-2H3.
What are the key properties of 2-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane?
2-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane has a molecular weight of 452.60 g/mol, XLogP of 7.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane is sourced from PubChem (CID 118594136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).