2-[6-(3,4-difluorophenyl)oxan-3-yl]-5-iodo-1,3-dioxane

C15H17F2IO3 — CID 89290338

IUPAC2-[6-(3,4-difluorophenyl)oxan-3-yl]-5-iodo-1,3-dioxane
SMILESFc1ccc(C2CCC(C3OCC(I)CO3)CO2)cc1F
InChIInChI=1S/C15H17F2IO3/c16-12-3-1-9(5-13(12)17)14-4-2-10(6-19-14)15-20-7-11(18)8-21-15/h1,3,5,10-11,14-15H,2,4,6-8H2
InChIKeyHIHLXEPTRRHLLS-UHFFFAOYSA-N
MW410.20 g/mol
LogP3.61
Rot. Bonds2

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

2-[6-(3,4-difluorophenyl)oxan-3-yl]-5-iodo-1,3-dioxane (PubChem CID 89290338) has the molecular formula C15H17F2IO3 and a molecular weight of 410.20 g/mol. Its IUPAC name is 2-[6-(3,4-difluorophenyl)oxan-3-yl]-5-iodo-1,3-dioxane.

Molecular Properties

Compound Name2-[6-(3,4-difluorophenyl)oxan-3-yl]-5-iodo-1,3-dioxane
PubChem CID89290338
Molecular FormulaC15H17F2IO3
Molecular Weight410.20 g/mol
Exact Mass410.02
IUPAC Name2-[6-(3,4-difluorophenyl)oxan-3-yl]-5-iodo-1,3-dioxane
SMILESFc1ccc(C2CCC(C3OCC(I)CO3)CO2)cc1F
InChIInChI=1S/C15H17F2IO3/c16-12-3-1-9(5-13(12)17)14-4-2-10(6-19-14)15-20-7-11(18)8-21-15/h1,3,5,10-11,14-15H,2,4,6-8H2
InChIKeyHIHLXEPTRRHLLS-UHFFFAOYSA-N
XLogP3.61
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.20
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[6-(3,4-difluorophenyl)oxan-3-yl]-5-iodo-1,3-dioxane?
The IUPAC name of 2-[6-(3,4-difluorophenyl)oxan-3-yl]-5-iodo-1,3-dioxane (CID 89290338) is 2-[6-(3,4-difluorophenyl)oxan-3-yl]-5-iodo-1,3-dioxane.
What is the SMILES notation for 2-[6-(3,4-difluorophenyl)oxan-3-yl]-5-iodo-1,3-dioxane?
The canonical SMILES for 2-[6-(3,4-difluorophenyl)oxan-3-yl]-5-iodo-1,3-dioxane is Fc1ccc(C2CCC(C3OCC(I)CO3)CO2)cc1F.
What is the InChIKey of 2-[6-(3,4-difluorophenyl)oxan-3-yl]-5-iodo-1,3-dioxane?
The InChIKey is HIHLXEPTRRHLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2IO3/c16-12-3-1-9(5-13(12)17)14-4-2-10(6-19-14)15-20-7-11(18)8-21-15/h1,3,5,10-11,14-15H,2,4,6-8H2.
What are the key properties of 2-[6-(3,4-difluorophenyl)oxan-3-yl]-5-iodo-1,3-dioxane?
2-[6-(3,4-difluorophenyl)oxan-3-yl]-5-iodo-1,3-dioxane has a molecular weight of 410.20 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,4-difluorophenyl)oxan-3-yl]-5-iodo-1,3-dioxane is sourced from PubChem (CID 89290338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).