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

C10H5BrF4O2 — CID 87605947

IUPAC2-(2-bromo-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxine
SMILESFC1(F)C=CC(Br)=C(C2=COC=CO2)C1(F)F
InChIInChI=1S/C10H5BrF4O2/c11-6-1-2-9(12,13)10(14,15)8(6)7-5-16-3-4-17-7/h1-5H
InChIKeyQVCRBKYIPCTQEO-UHFFFAOYSA-N
MW313.04 g/mol
LogP3.84
Rot. Bonds1

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

2-(2-bromo-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxine (PubChem CID 87605947) has the molecular formula C10H5BrF4O2 and a molecular weight of 313.04 g/mol. Its IUPAC name is 2-(2-bromo-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxine.

Molecular Properties

Compound Name2-(2-bromo-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxine
PubChem CID87605947
Molecular FormulaC10H5BrF4O2
Molecular Weight313.04 g/mol
Exact Mass311.94
IUPAC Name2-(2-bromo-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxine
SMILESFC1(F)C=CC(Br)=C(C2=COC=CO2)C1(F)F
InChIInChI=1S/C10H5BrF4O2/c11-6-1-2-9(12,13)10(14,15)8(6)7-5-16-3-4-17-7/h1-5H
InChIKeyQVCRBKYIPCTQEO-UHFFFAOYSA-N
XLogP3.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.04
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-bromo-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxine?
The IUPAC name of 2-(2-bromo-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxine (CID 87605947) is 2-(2-bromo-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxine.
What is the SMILES notation for 2-(2-bromo-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxine?
The canonical SMILES for 2-(2-bromo-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxine is FC1(F)C=CC(Br)=C(C2=COC=CO2)C1(F)F.
What is the InChIKey of 2-(2-bromo-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxine?
The InChIKey is QVCRBKYIPCTQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF4O2/c11-6-1-2-9(12,13)10(14,15)8(6)7-5-16-3-4-17-7/h1-5H.
What are the key properties of 2-(2-bromo-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxine?
2-(2-bromo-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxine has a molecular weight of 313.04 g/mol, XLogP of 3.84, 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-tetrafluorocyclohexa-1,3-dien-1-yl)-1,4-dioxine is sourced from PubChem (CID 87605947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).