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

C25H29F3O2 — CID 20656739

IUPAC2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(C2CCC(c3ccc(-c4ccc(F)c(F)c4)c(F)c3)CC2)OC1
InChIInChI=1S/C25H29F3O2/c1-2-3-16-14-29-25(30-15-16)18-6-4-17(5-7-18)19-8-10-21(23(27)12-19)20-9-11-22(26)24(28)13-20/h8-13,16-18,25H,2-7,14-15H2,1H3
InChIKeyVMCCJXGBSZBTBT-UHFFFAOYSA-N
MW418.50 g/mol
LogP6.83
Rot. Bonds5

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

2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane (PubChem CID 20656739) has the molecular formula C25H29F3O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
PubChem CID20656739
Molecular FormulaC25H29F3O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(C2CCC(c3ccc(-c4ccc(F)c(F)c4)c(F)c3)CC2)OC1
InChIInChI=1S/C25H29F3O2/c1-2-3-16-14-29-25(30-15-16)18-6-4-17(5-7-18)19-8-10-21(23(27)12-19)20-9-11-22(26)24(28)13-20/h8-13,16-18,25H,2-7,14-15H2,1H3
InChIKeyVMCCJXGBSZBTBT-UHFFFAOYSA-N
XLogP6.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[3-fluoro-4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 20656717
2-[4-(3-fluoro-4-methylphenyl)cyclohexyl]-5-propyl-1,3-dioxane
CID 20656727
5-butyl-2-[4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl]-1,3-dioxane
CID 20656925
1,2-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 10882919
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 15389837
5-but-3-enyl-2-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]-1,3-dioxane
CID 18997892
2-[4-(3-fluoro-4-methylphenyl)cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane
CID 20656726
5-butyl-2-[4-[3-fluoro-4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane
CID 67571085
5-[(E)-but-2-enyl]-2-[4-(3,4-difluorophenyl)cyclohexyl]-1,3-dioxane
CID 67741105
2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]-5-propyloxane
CID 140749869
2-[4-(3,4-difluorophenyl)cyclohexyl]-5-pent-1-enyl-1,3-dioxane
CID 54191136
1,2-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene;methane;molecular hydrogen
CID 159316188

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane (CID 20656739) is 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane is CCCC1COC(C2CCC(c3ccc(-c4ccc(F)c(F)c4)c(F)c3)CC2)OC1.
What is the InChIKey of 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane?
The InChIKey is VMCCJXGBSZBTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3O2/c1-2-3-16-14-29-25(30-15-16)18-6-4-17(5-7-18)19-8-10-21(23(27)12-19)20-9-11-22(26)24(28)13-20/h8-13,16-18,25H,2-7,14-15H2,1H3.
What are the key properties of 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane?
2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane has a molecular weight of 418.50 g/mol, XLogP of 6.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 20656739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).