2-[6-(3,4-difluorocyclohexyl)oxan-3-yl]-5-propyl-1,3-dioxane

C18H30F2O3 — CID 140524567

IUPAC2-[6-(3,4-difluorocyclohexyl)oxan-3-yl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(C2CCC(C3CCC(F)C(F)C3)OC2)OC1
InChIInChI=1S/C18H30F2O3/c1-2-3-12-9-22-18(23-10-12)14-5-7-17(21-11-14)13-4-6-15(19)16(20)8-13/h12-18H,2-11H2,1H3
InChIKeyOCQLYRBIKPTUFH-UHFFFAOYSA-N
MW332.43 g/mol
LogP4.05
Rot. Bonds4

About 2-[6-(3,4-difluorocyclohexyl)oxan-3-yl]-5-propyl-1,3-dioxane

2-[6-(3,4-difluorocyclohexyl)oxan-3-yl]-5-propyl-1,3-dioxane (PubChem CID 140524567) has the molecular formula C18H30F2O3 and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-[6-(3,4-difluorocyclohexyl)oxan-3-yl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[6-(3,4-difluorocyclohexyl)oxan-3-yl]-5-propyl-1,3-dioxane
PubChem CID140524567
Molecular FormulaC18H30F2O3
Molecular Weight332.43 g/mol
Exact Mass332.22
IUPAC Name2-[6-(3,4-difluorocyclohexyl)oxan-3-yl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(C2CCC(C3CCC(F)C(F)C3)OC2)OC1
InChIInChI=1S/C18H30F2O3/c1-2-3-12-9-22-18(23-10-12)14-5-7-17(21-11-14)13-4-6-15(19)16(20)8-13/h12-18H,2-11H2,1H3
InChIKeyOCQLYRBIKPTUFH-UHFFFAOYSA-N
XLogP4.05
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,4-difluorocyclohexyl)oxan-3-yl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[6-(3,4-difluorocyclohexyl)oxan-3-yl]-5-propyl-1,3-dioxane (CID 140524567) is 2-[6-(3,4-difluorocyclohexyl)oxan-3-yl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[6-(3,4-difluorocyclohexyl)oxan-3-yl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[6-(3,4-difluorocyclohexyl)oxan-3-yl]-5-propyl-1,3-dioxane is CCCC1COC(C2CCC(C3CCC(F)C(F)C3)OC2)OC1.
What is the InChIKey of 2-[6-(3,4-difluorocyclohexyl)oxan-3-yl]-5-propyl-1,3-dioxane?
The InChIKey is OCQLYRBIKPTUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F2O3/c1-2-3-12-9-22-18(23-10-12)14-5-7-17(21-11-14)13-4-6-15(19)16(20)8-13/h12-18H,2-11H2,1H3.
What are the key properties of 2-[6-(3,4-difluorocyclohexyl)oxan-3-yl]-5-propyl-1,3-dioxane?
2-[6-(3,4-difluorocyclohexyl)oxan-3-yl]-5-propyl-1,3-dioxane has a molecular weight of 332.43 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,4-difluorocyclohexyl)oxan-3-yl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 140524567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).