2-[4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexen-1-yl]-5-fluoro-5-propyl-1,3-dioxane

C27H37F3O2 — CID 118594181

IUPAC2-[4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexen-1-yl]-5-fluoro-5-propyl-1,3-dioxane
SMILESCCCC1(F)COC(C2=CCC(c3ccc(C4CCC(CC)CC4)c(F)c3F)CC2)OC1
InChIInChI=1S/C27H37F3O2/c1-3-15-27(30)16-31-26(32-17-27)21-11-9-20(10-12-21)23-14-13-22(24(28)25(23)29)19-7-5-18(4-2)6-8-19/h11,13-14,18-20,26H,3-10,12,15-17H2,1-2H3
InChIKeyBFRSMVKNXQHXLF-UHFFFAOYSA-N
MW450.59 g/mol
LogP7.72
Rot. Bonds6

About 2-[4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexen-1-yl]-5-fluoro-5-propyl-1,3-dioxane

2-[4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexen-1-yl]-5-fluoro-5-propyl-1,3-dioxane (PubChem CID 118594181) has the molecular formula C27H37F3O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 2-[4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexen-1-yl]-5-fluoro-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexen-1-yl]-5-fluoro-5-propyl-1,3-dioxane
PubChem CID118594181
Molecular FormulaC27H37F3O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC Name2-[4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexen-1-yl]-5-fluoro-5-propyl-1,3-dioxane
SMILESCCCC1(F)COC(C2=CCC(c3ccc(C4CCC(CC)CC4)c(F)c3F)CC2)OC1
InChIInChI=1S/C27H37F3O2/c1-3-15-27(30)16-31-26(32-17-27)21-11-9-20(10-12-21)23-14-13-22(24(28)25(23)29)19-7-5-18(4-2)6-8-19/h11,13-14,18-20,26H,3-10,12,15-17H2,1-2H3
InChIKeyBFRSMVKNXQHXLF-UHFFFAOYSA-N
XLogP7.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexen-1-yl]-5-fluoro-5-propyl-1,3-dioxane with MolForge

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Related Compounds

2-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118594136
2-[4-[(E)-2-(4-ethylphenyl)ethenyl]cyclohexen-1-yl]-5-fluoro-5-propyl-1,3-dioxane
CID 118594067
2-[4-(4-ethoxycyclohexyl)-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118593933
2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118593950
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-[2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]ethenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
CID 123490034
2-[4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118594214
2-[4-[4-(3-chloro-4-ethoxy-2-fluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118594220
2-[4-(4-ethoxycyclohexyl)phenyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118593949
2,3-difluoro-1-propyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-propylbenzene
CID 157321336
4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]cyclohexan-1-one
CID 143909524
5-fluoro-2-[3-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-5-propyl-1,3-dioxane
CID 118594159

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexen-1-yl]-5-fluoro-5-propyl-1,3-dioxane?
The IUPAC name of 2-[4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexen-1-yl]-5-fluoro-5-propyl-1,3-dioxane (CID 118594181) is 2-[4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexen-1-yl]-5-fluoro-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexen-1-yl]-5-fluoro-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexen-1-yl]-5-fluoro-5-propyl-1,3-dioxane is CCCC1(F)COC(C2=CCC(c3ccc(C4CCC(CC)CC4)c(F)c3F)CC2)OC1.
What is the InChIKey of 2-[4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexen-1-yl]-5-fluoro-5-propyl-1,3-dioxane?
The InChIKey is BFRSMVKNXQHXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F3O2/c1-3-15-27(30)16-31-26(32-17-27)21-11-9-20(10-12-21)23-14-13-22(24(28)25(23)29)19-7-5-18(4-2)6-8-19/h11,13-14,18-20,26H,3-10,12,15-17H2,1-2H3.
What are the key properties of 2-[4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexen-1-yl]-5-fluoro-5-propyl-1,3-dioxane?
2-[4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexen-1-yl]-5-fluoro-5-propyl-1,3-dioxane has a molecular weight of 450.59 g/mol, XLogP of 7.72, 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-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexen-1-yl]-5-fluoro-5-propyl-1,3-dioxane is sourced from PubChem (CID 118594181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).