4,7-dibromo-5,6-difluoro-2,1,3-benzothiadiazole

C6Br2F2N2S — CID 59523104

IUPAC4,7-dibromo-5,6-difluoro-2,1,3-benzothiadiazole
SMILESFc1c(F)c(Br)c2nsnc2c1Br
InChIInChI=1S/C6Br2F2N2S/c7-1-3(9)4(10)2(8)6-5(1)11-13-12-6
InChIKeyHFUBKQHDPJZQIW-UHFFFAOYSA-N
MW329.95 g/mol
LogP3.49
Rot. Bonds

About 4,7-dibromo-5,6-difluoro-2,1,3-benzothiadiazole

4,7-dibromo-5,6-difluoro-2,1,3-benzothiadiazole (PubChem CID 59523104) has the molecular formula C6Br2F2N2S and a molecular weight of 329.95 g/mol. Its IUPAC name is 4,7-dibromo-5,6-difluoro-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-dibromo-5,6-difluoro-2,1,3-benzothiadiazole
PubChem CID59523104
Molecular FormulaC6Br2F2N2S
Molecular Weight329.95 g/mol
Exact Mass327.81
IUPAC Name4,7-dibromo-5,6-difluoro-2,1,3-benzothiadiazole
SMILESFc1c(F)c(Br)c2nsnc2c1Br
InChIInChI=1S/C6Br2F2N2S/c7-1-3(9)4(10)2(8)6-5(1)11-13-12-6
InChIKeyHFUBKQHDPJZQIW-UHFFFAOYSA-N
XLogP3.49
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.95
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4,8-Dibromobenzo[1,2-c:4,5-c']bis([1,2,5]thiadiazole)
CID 387337
4,7-Dibromo-2,1,3-benzothiadiazole
CID 626361
4,7-Dibromo-2,1,3-benzoselenadiazole
CID 631165
4,7-Dibromo-5-fluoro-2,1,3-benzothiadiazole
CID 67515326
4,7-Dibromo-5,6-difluoro-1H-benzo[d][1,2,3]triazole
CID 90367732
4-Bromo-5,6-difluorobenzo[c][1,2,5]thiadiazole
CID 102126472
2H-Benzotriazole, 4,7-dibromo-5,6-difluoro-2-hexyl-
CID 102196839
4,7-Dibromo-5-fluorobenzo[c][1,2,5]selenadiazole
CID 140763550
4,5,7-Tribromo-2,1,3-benzothiadiazole
CID 21820331
4,5-dibromo-6,7-difluoro-2H-benzotriazole
CID 177839004
4,6-dibromo-5,7-difluoro-2H-benzotriazole
CID 177839005
4,7-Dibromo-2,1,3-benzothiadiazole-5,6-diamine
CID 68408343

Frequently Asked Questions

What is the IUPAC name of 4,7-dibromo-5,6-difluoro-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-dibromo-5,6-difluoro-2,1,3-benzothiadiazole (CID 59523104) is 4,7-dibromo-5,6-difluoro-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-dibromo-5,6-difluoro-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-dibromo-5,6-difluoro-2,1,3-benzothiadiazole is Fc1c(F)c(Br)c2nsnc2c1Br.
What is the InChIKey of 4,7-dibromo-5,6-difluoro-2,1,3-benzothiadiazole?
The InChIKey is HFUBKQHDPJZQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6Br2F2N2S/c7-1-3(9)4(10)2(8)6-5(1)11-13-12-6.
What are the key properties of 4,7-dibromo-5,6-difluoro-2,1,3-benzothiadiazole?
4,7-dibromo-5,6-difluoro-2,1,3-benzothiadiazole has a molecular weight of 329.95 g/mol, XLogP of 3.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dibromo-5,6-difluoro-2,1,3-benzothiadiazole is sourced from PubChem (CID 59523104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).