2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-iodo-1,3-dioxane

C12H17F2IO2 — CID 162547999

IUPAC2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-iodo-1,3-dioxane
SMILESFC(F)=CC1CCC(C2OCC(I)CO2)CC1
InChIInChI=1S/C12H17F2IO2/c13-11(14)5-8-1-3-9(4-2-8)12-16-6-10(15)7-17-12/h5,8-10,12H,1-4,6-7H2
InChIKeyAPDHNQLYVUYNMZ-UHFFFAOYSA-N
MW358.17 g/mol
LogP3.75
Rot. Bonds2

About 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-iodo-1,3-dioxane

2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-iodo-1,3-dioxane (PubChem CID 162547999) has the molecular formula C12H17F2IO2 and a molecular weight of 358.17 g/mol. Its IUPAC name is 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-iodo-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-iodo-1,3-dioxane
PubChem CID162547999
Molecular FormulaC12H17F2IO2
Molecular Weight358.17 g/mol
Exact Mass358.02
IUPAC Name2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-iodo-1,3-dioxane
SMILESFC(F)=CC1CCC(C2OCC(I)CO2)CC1
InChIInChI=1S/C12H17F2IO2/c13-11(14)5-8-1-3-9(4-2-8)12-16-6-10(15)7-17-12/h5,8-10,12H,1-4,6-7H2
InChIKeyAPDHNQLYVUYNMZ-UHFFFAOYSA-N
XLogP3.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.17
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-iodo-1,3-dioxane?
The IUPAC name of 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-iodo-1,3-dioxane (CID 162547999) is 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-iodo-1,3-dioxane.
What is the SMILES notation for 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-iodo-1,3-dioxane?
The canonical SMILES for 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-iodo-1,3-dioxane is FC(F)=CC1CCC(C2OCC(I)CO2)CC1.
What is the InChIKey of 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-iodo-1,3-dioxane?
The InChIKey is APDHNQLYVUYNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2IO2/c13-11(14)5-8-1-3-9(4-2-8)12-16-6-10(15)7-17-12/h5,8-10,12H,1-4,6-7H2.
What are the key properties of 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-iodo-1,3-dioxane?
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-iodo-1,3-dioxane has a molecular weight of 358.17 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-iodo-1,3-dioxane is sourced from PubChem (CID 162547999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).