6-iodo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-3-one

C7H6F3IO3 — CID 162608145

IUPAC6-iodo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-3-one
SMILESO=C1OC2CC(O1)C(C(F)(F)F)C2I
InChIInChI=1S/C7H6F3IO3/c8-7(9,10)4-2-1-3(5(4)11)14-6(12)13-2/h2-5H,1H2
InChIKeySZVHWMYAPKFJHB-UHFFFAOYSA-N
MW322.02 g/mol
LogP2.28
Rot. Bonds

About 6-iodo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-3-one

6-iodo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-3-one (PubChem CID 162608145) has the molecular formula C7H6F3IO3 and a molecular weight of 322.02 g/mol. Its IUPAC name is 6-iodo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name6-iodo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-3-one
PubChem CID162608145
Molecular FormulaC7H6F3IO3
Molecular Weight322.02 g/mol
Exact Mass321.93
IUPAC Name6-iodo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-3-one
SMILESO=C1OC2CC(O1)C(C(F)(F)F)C2I
InChIInChI=1S/C7H6F3IO3/c8-7(9,10)4-2-1-3(5(4)11)14-6(12)13-2/h2-5H,1H2
InChIKeySZVHWMYAPKFJHB-UHFFFAOYSA-N
XLogP2.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.02
LogP ≤ 52.28
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 6-iodo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-3-one?
The IUPAC name of 6-iodo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-3-one (CID 162608145) is 6-iodo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 6-iodo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 6-iodo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-3-one is O=C1OC2CC(O1)C(C(F)(F)F)C2I.
What is the InChIKey of 6-iodo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-3-one?
The InChIKey is SZVHWMYAPKFJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3IO3/c8-7(9,10)4-2-1-3(5(4)11)14-6(12)13-2/h2-5H,1H2.
What are the key properties of 6-iodo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-3-one?
6-iodo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-3-one has a molecular weight of 322.02 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 162608145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).