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

C20H29FO2 — CID 15114009

IUPAC5-butyl-2-[4-(4-fluorophenyl)cyclohexyl]-1,3-dioxane
SMILESCCCCC1COC(C2CCC(c3ccc(F)cc3)CC2)OC1
InChIInChI=1S/C20H29FO2/c1-2-3-4-15-13-22-20(23-14-15)18-7-5-16(6-8-18)17-9-11-19(21)12-10-17/h9-12,15-16,18,20H,2-8,13-14H2,1H3
InChIKeyVVGIHCIGTSTNAB-UHFFFAOYSA-N
MW320.45 g/mol
LogP5.28
Rot. Bonds5

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

5-butyl-2-[4-(4-fluorophenyl)cyclohexyl]-1,3-dioxane (PubChem CID 15114009) has the molecular formula C20H29FO2 and a molecular weight of 320.45 g/mol. Its IUPAC name is 5-butyl-2-[4-(4-fluorophenyl)cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name5-butyl-2-[4-(4-fluorophenyl)cyclohexyl]-1,3-dioxane
PubChem CID15114009
Molecular FormulaC20H29FO2
Molecular Weight320.45 g/mol
Exact Mass320.22
IUPAC Name5-butyl-2-[4-(4-fluorophenyl)cyclohexyl]-1,3-dioxane
SMILESCCCCC1COC(C2CCC(c3ccc(F)cc3)CC2)OC1
InChIInChI=1S/C20H29FO2/c1-2-3-4-15-13-22-20(23-14-15)18-7-5-16(6-8-18)17-9-11-19(21)12-10-17/h9-12,15-16,18,20H,2-8,13-14H2,1H3
InChIKeyVVGIHCIGTSTNAB-UHFFFAOYSA-N
XLogP5.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.45
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[4-(4-fluorophenyl)cyclohexyl]-1,3-dioxane?
The IUPAC name of 5-butyl-2-[4-(4-fluorophenyl)cyclohexyl]-1,3-dioxane (CID 15114009) is 5-butyl-2-[4-(4-fluorophenyl)cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 5-butyl-2-[4-(4-fluorophenyl)cyclohexyl]-1,3-dioxane?
The canonical SMILES for 5-butyl-2-[4-(4-fluorophenyl)cyclohexyl]-1,3-dioxane is CCCCC1COC(C2CCC(c3ccc(F)cc3)CC2)OC1.
What is the InChIKey of 5-butyl-2-[4-(4-fluorophenyl)cyclohexyl]-1,3-dioxane?
The InChIKey is VVGIHCIGTSTNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FO2/c1-2-3-4-15-13-22-20(23-14-15)18-7-5-16(6-8-18)17-9-11-19(21)12-10-17/h9-12,15-16,18,20H,2-8,13-14H2,1H3.
What are the key properties of 5-butyl-2-[4-(4-fluorophenyl)cyclohexyl]-1,3-dioxane?
5-butyl-2-[4-(4-fluorophenyl)cyclohexyl]-1,3-dioxane has a molecular weight of 320.45 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[4-(4-fluorophenyl)cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 15114009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).