4-bromo-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole

C7H3BrF2N2S — CID 91474988

IUPAC4-bromo-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole
SMILESCc1c(F)c(F)c(Br)c2nsnc12
InChIInChI=1S/C7H3BrF2N2S/c1-2-4(9)5(10)3(8)7-6(2)11-13-12-7/h1H3
InChIKeyMTPATHWNDHLBTQ-UHFFFAOYSA-N
MW265.08 g/mol
LogP3.04
Rot. Bonds

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

4-bromo-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole (PubChem CID 91474988) has the molecular formula C7H3BrF2N2S and a molecular weight of 265.08 g/mol. Its IUPAC name is 4-bromo-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-bromo-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole
PubChem CID91474988
Molecular FormulaC7H3BrF2N2S
Molecular Weight265.08 g/mol
Exact Mass263.92
IUPAC Name4-bromo-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole
SMILESCc1c(F)c(F)c(Br)c2nsnc12
InChIInChI=1S/C7H3BrF2N2S/c1-2-4(9)5(10)3(8)7-6(2)11-13-12-7/h1H3
InChIKeyMTPATHWNDHLBTQ-UHFFFAOYSA-N
XLogP3.04
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.08
LogP ≤ 53.04
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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Related Compounds

5,6-difluoro-4,7-dimethyl-2,1,3-benzothiadiazole
CID 58037133
5,6-difluoro-4-iodo-7-methyl-2,1,3-benzothiadiazole
CID 126670543
4,7-dibromo-5-methoxy-6-methyl-2,1,3-benzothiadiazole
CID 90084924
4-bromo-7-(2-bromophenyl)-5,6-difluoro-2,1,3-benzothiadiazole
CID 151920251
4-bromo-5,6-difluoro-7-thiophen-3-yl-2,1,3-benzothiadiazole
CID 102333705
1-bromo-2,3,5-trifluoro-4,6-dimethylbenzene
CID 77134458
5,6-difluoro-4-methyl-2,1,3-benzothiadiazole
CID 137399229
4,7-dibromo-5,6-dichloro-2,1,3-benzothiadiazole
CID 67515482
5,6-difluoro-4,7-dimethyl-2,1,3-benzoselenadiazole
CID 145364532
4,6-dibromo-5H-azirino[2,3-f][2,1,3]benzothiadiazole
CID 136994107
4-bromo-7-methyl-2,1,3-benzothiadiazol-5-amine
CID 19691938
4-bromo-5,6-difluoro-7-[4-(1-phenylethenyl)phenyl]-2,1,3-benzothiadiazole
CID 167061698

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-bromo-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole (CID 91474988) is 4-bromo-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-bromo-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-bromo-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole is Cc1c(F)c(F)c(Br)c2nsnc12.
What is the InChIKey of 4-bromo-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole?
The InChIKey is MTPATHWNDHLBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrF2N2S/c1-2-4(9)5(10)3(8)7-6(2)11-13-12-7/h1H3.
What are the key properties of 4-bromo-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole?
4-bromo-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole has a molecular weight of 265.08 g/mol, XLogP of 3.04, 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-7-methyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 91474988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).