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

C20H28F2O2 — CID 15095219

IUPAC5-butyl-2-[4-(3,4-difluorophenyl)cyclohexyl]-1,3-dioxane
SMILESCCCCC1COC(C2CCC(c3ccc(F)c(F)c3)CC2)OC1
InChIInChI=1S/C20H28F2O2/c1-2-3-4-14-12-23-20(24-13-14)16-7-5-15(6-8-16)17-9-10-18(21)19(22)11-17/h9-11,14-16,20H,2-8,12-13H2,1H3
InChIKeyZTEKKDYOBGOFNN-UHFFFAOYSA-N
MW338.44 g/mol
LogP5.42
Rot. Bonds5

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

5-butyl-2-[4-(3,4-difluorophenyl)cyclohexyl]-1,3-dioxane (PubChem CID 15095219) has the molecular formula C20H28F2O2 and a molecular weight of 338.44 g/mol. Its IUPAC name is 5-butyl-2-[4-(3,4-difluorophenyl)cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name5-butyl-2-[4-(3,4-difluorophenyl)cyclohexyl]-1,3-dioxane
PubChem CID15095219
Molecular FormulaC20H28F2O2
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name5-butyl-2-[4-(3,4-difluorophenyl)cyclohexyl]-1,3-dioxane
SMILESCCCCC1COC(C2CCC(c3ccc(F)c(F)c3)CC2)OC1
InChIInChI=1S/C20H28F2O2/c1-2-3-4-14-12-23-20(24-13-14)16-7-5-15(6-8-16)17-9-10-18(21)19(22)11-17/h9-11,14-16,20H,2-8,12-13H2,1H3
InChIKeyZTEKKDYOBGOFNN-UHFFFAOYSA-N
XLogP5.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.44
LogP ≤ 55.42
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-(3,4-difluorophenyl)cyclohexyl]-1,3-dioxane?
The IUPAC name of 5-butyl-2-[4-(3,4-difluorophenyl)cyclohexyl]-1,3-dioxane (CID 15095219) is 5-butyl-2-[4-(3,4-difluorophenyl)cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 5-butyl-2-[4-(3,4-difluorophenyl)cyclohexyl]-1,3-dioxane?
The canonical SMILES for 5-butyl-2-[4-(3,4-difluorophenyl)cyclohexyl]-1,3-dioxane is CCCCC1COC(C2CCC(c3ccc(F)c(F)c3)CC2)OC1.
What is the InChIKey of 5-butyl-2-[4-(3,4-difluorophenyl)cyclohexyl]-1,3-dioxane?
The InChIKey is ZTEKKDYOBGOFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2O2/c1-2-3-4-14-12-23-20(24-13-14)16-7-5-15(6-8-16)17-9-10-18(21)19(22)11-17/h9-11,14-16,20H,2-8,12-13H2,1H3.
What are the key properties of 5-butyl-2-[4-(3,4-difluorophenyl)cyclohexyl]-1,3-dioxane?
5-butyl-2-[4-(3,4-difluorophenyl)cyclohexyl]-1,3-dioxane has a molecular weight of 338.44 g/mol, XLogP of 5.42, 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-(3,4-difluorophenyl)cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 15095219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).