2-(2-bromo-5,5,6,6-tetrafluoro-3-iodocyclohexa-1,3-dien-1-yl)-1,4-dioxine

C10H4BrF4IO2 — CID 87289463

IUPAC2-(2-bromo-5,5,6,6-tetrafluoro-3-iodocyclohexa-1,3-dien-1-yl)-1,4-dioxine
SMILESFC1(F)C=C(I)C(Br)=C(C2=COC=CO2)C1(F)F
InChIInChI=1S/C10H4BrF4IO2/c11-8-5(16)3-9(12,13)10(14,15)7(8)6-4-17-1-2-18-6/h1-4H
InChIKeyVVTJMDYKTZYRBS-UHFFFAOYSA-N
MW438.94 g/mol
LogP4.60
Rot. Bonds1

About 2-(2-bromo-5,5,6,6-tetrafluoro-3-iodocyclohexa-1,3-dien-1-yl)-1,4-dioxine

2-(2-bromo-5,5,6,6-tetrafluoro-3-iodocyclohexa-1,3-dien-1-yl)-1,4-dioxine (PubChem CID 87289463) has the molecular formula C10H4BrF4IO2 and a molecular weight of 438.94 g/mol. Its IUPAC name is 2-(2-bromo-5,5,6,6-tetrafluoro-3-iodocyclohexa-1,3-dien-1-yl)-1,4-dioxine.

Molecular Properties

Compound Name2-(2-bromo-5,5,6,6-tetrafluoro-3-iodocyclohexa-1,3-dien-1-yl)-1,4-dioxine
PubChem CID87289463
Molecular FormulaC10H4BrF4IO2
Molecular Weight438.94 g/mol
Exact Mass437.84
IUPAC Name2-(2-bromo-5,5,6,6-tetrafluoro-3-iodocyclohexa-1,3-dien-1-yl)-1,4-dioxine
SMILESFC1(F)C=C(I)C(Br)=C(C2=COC=CO2)C1(F)F
InChIInChI=1S/C10H4BrF4IO2/c11-8-5(16)3-9(12,13)10(14,15)7(8)6-4-17-1-2-18-6/h1-4H
InChIKeyVVTJMDYKTZYRBS-UHFFFAOYSA-N
XLogP4.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5,5,6,6-tetrafluoro-3-iodocyclohexa-1,3-dien-1-yl)-1,4-dioxine?
The IUPAC name of 2-(2-bromo-5,5,6,6-tetrafluoro-3-iodocyclohexa-1,3-dien-1-yl)-1,4-dioxine (CID 87289463) is 2-(2-bromo-5,5,6,6-tetrafluoro-3-iodocyclohexa-1,3-dien-1-yl)-1,4-dioxine.
What is the SMILES notation for 2-(2-bromo-5,5,6,6-tetrafluoro-3-iodocyclohexa-1,3-dien-1-yl)-1,4-dioxine?
The canonical SMILES for 2-(2-bromo-5,5,6,6-tetrafluoro-3-iodocyclohexa-1,3-dien-1-yl)-1,4-dioxine is FC1(F)C=C(I)C(Br)=C(C2=COC=CO2)C1(F)F.
What is the InChIKey of 2-(2-bromo-5,5,6,6-tetrafluoro-3-iodocyclohexa-1,3-dien-1-yl)-1,4-dioxine?
The InChIKey is VVTJMDYKTZYRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrF4IO2/c11-8-5(16)3-9(12,13)10(14,15)7(8)6-4-17-1-2-18-6/h1-4H.
What are the key properties of 2-(2-bromo-5,5,6,6-tetrafluoro-3-iodocyclohexa-1,3-dien-1-yl)-1,4-dioxine?
2-(2-bromo-5,5,6,6-tetrafluoro-3-iodocyclohexa-1,3-dien-1-yl)-1,4-dioxine has a molecular weight of 438.94 g/mol, XLogP of 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5,5,6,6-tetrafluoro-3-iodocyclohexa-1,3-dien-1-yl)-1,4-dioxine is sourced from PubChem (CID 87289463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).