4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole

C6HBr2FN2S — CID 67515326

IUPAC4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole
SMILESFc1cc(Br)c2nsnc2c1Br
InChIInChI=1S/C6HBr2FN2S/c7-2-1-3(9)4(8)6-5(2)10-12-11-6/h1H
InChIKeyKVZDYOVYIHJETJ-UHFFFAOYSA-N
MW311.96 g/mol
LogP3.36
Rot. Bonds

About 4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole

4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole (PubChem CID 67515326) has the molecular formula C6HBr2FN2S and a molecular weight of 311.96 g/mol. Its IUPAC name is 4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole
PubChem CID67515326
Molecular FormulaC6HBr2FN2S
Molecular Weight311.96 g/mol
Exact Mass309.82
IUPAC Name4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole
SMILESFc1cc(Br)c2nsnc2c1Br
InChIInChI=1S/C6HBr2FN2S/c7-2-1-3(9)4(8)6-5(2)10-12-11-6/h1H
InChIKeyKVZDYOVYIHJETJ-UHFFFAOYSA-N
XLogP3.36
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.96
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole (CID 67515326) is 4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole is Fc1cc(Br)c2nsnc2c1Br.
What is the InChIKey of 4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole?
The InChIKey is KVZDYOVYIHJETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HBr2FN2S/c7-2-1-3(9)4(8)6-5(2)10-12-11-6/h1H.
What are the key properties of 4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole?
4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole has a molecular weight of 311.96 g/mol, XLogP of 3.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole is sourced from PubChem (CID 67515326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).