4-bromo-5,6-difluoro-2,1,3-benzothiadiazole

C6HBrF2N2S — CID 102126472

IUPAC4-bromo-5,6-difluoro-2,1,3-benzothiadiazole
SMILESFc1cc2nsnc2c(Br)c1F
InChIInChI=1S/C6HBrF2N2S/c7-4-5(9)2(8)1-3-6(4)11-12-10-3/h1H
InChIKeyDCOCBAPOTJSREK-UHFFFAOYSA-N
MW251.05 g/mol
LogP2.73
Rot. Bonds

About 4-bromo-5,6-difluoro-2,1,3-benzothiadiazole

4-bromo-5,6-difluoro-2,1,3-benzothiadiazole (PubChem CID 102126472) has the molecular formula C6HBrF2N2S and a molecular weight of 251.05 g/mol. Its IUPAC name is 4-bromo-5,6-difluoro-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-bromo-5,6-difluoro-2,1,3-benzothiadiazole
PubChem CID102126472
Molecular FormulaC6HBrF2N2S
Molecular Weight251.05 g/mol
Exact Mass249.90
IUPAC Name4-bromo-5,6-difluoro-2,1,3-benzothiadiazole
SMILESFc1cc2nsnc2c(Br)c1F
InChIInChI=1S/C6HBrF2N2S/c7-4-5(9)2(8)1-3-6(4)11-12-10-3/h1H
InChIKeyDCOCBAPOTJSREK-UHFFFAOYSA-N
XLogP2.73
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.05
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5,6-difluoro-2,1,3-benzothiadiazole?
The IUPAC name of 4-bromo-5,6-difluoro-2,1,3-benzothiadiazole (CID 102126472) is 4-bromo-5,6-difluoro-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-bromo-5,6-difluoro-2,1,3-benzothiadiazole?
The canonical SMILES for 4-bromo-5,6-difluoro-2,1,3-benzothiadiazole is Fc1cc2nsnc2c(Br)c1F.
What is the InChIKey of 4-bromo-5,6-difluoro-2,1,3-benzothiadiazole?
The InChIKey is DCOCBAPOTJSREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HBrF2N2S/c7-4-5(9)2(8)1-3-6(4)11-12-10-3/h1H.
What are the key properties of 4-bromo-5,6-difluoro-2,1,3-benzothiadiazole?
4-bromo-5,6-difluoro-2,1,3-benzothiadiazole has a molecular weight of 251.05 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5,6-difluoro-2,1,3-benzothiadiazole is sourced from PubChem (CID 102126472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).