5,6-difluoro-4,7-bis(4-fluorophenyl)-2,1,3-benzothiadiazole

C18H8F4N2S — CID 73292431

IUPAC5,6-difluoro-4,7-bis(4-fluorophenyl)-2,1,3-benzothiadiazole
SMILESFc1ccc(-c2c(F)c(F)c(-c3ccc(F)cc3)c3nsnc23)cc1
InChIInChI=1S/C18H8F4N2S/c19-11-5-1-9(2-6-11)13-15(21)16(22)14(18-17(13)23-25-24-18)10-3-7-12(20)8-4-10/h1-8H
InChIKeyYTMBNDXYTLMVCB-UHFFFAOYSA-N
MW360.34 g/mol
LogP5.58
Rot. Bonds2

About 5,6-difluoro-4,7-bis(4-fluorophenyl)-2,1,3-benzothiadiazole

5,6-difluoro-4,7-bis(4-fluorophenyl)-2,1,3-benzothiadiazole (PubChem CID 73292431) has the molecular formula C18H8F4N2S and a molecular weight of 360.34 g/mol. Its IUPAC name is 5,6-difluoro-4,7-bis(4-fluorophenyl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5,6-difluoro-4,7-bis(4-fluorophenyl)-2,1,3-benzothiadiazole
PubChem CID73292431
Molecular FormulaC18H8F4N2S
Molecular Weight360.34 g/mol
Exact Mass360.03
IUPAC Name5,6-difluoro-4,7-bis(4-fluorophenyl)-2,1,3-benzothiadiazole
SMILESFc1ccc(-c2c(F)c(F)c(-c3ccc(F)cc3)c3nsnc23)cc1
InChIInChI=1S/C18H8F4N2S/c19-11-5-1-9(2-6-11)13-15(21)16(22)14(18-17(13)23-25-24-18)10-3-7-12(20)8-4-10/h1-8H
InChIKeyYTMBNDXYTLMVCB-UHFFFAOYSA-N
XLogP5.58
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.34
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-4,7-bis(4-fluorophenyl)-2,1,3-benzothiadiazole?
The IUPAC name of 5,6-difluoro-4,7-bis(4-fluorophenyl)-2,1,3-benzothiadiazole (CID 73292431) is 5,6-difluoro-4,7-bis(4-fluorophenyl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 5,6-difluoro-4,7-bis(4-fluorophenyl)-2,1,3-benzothiadiazole?
The canonical SMILES for 5,6-difluoro-4,7-bis(4-fluorophenyl)-2,1,3-benzothiadiazole is Fc1ccc(-c2c(F)c(F)c(-c3ccc(F)cc3)c3nsnc23)cc1.
What is the InChIKey of 5,6-difluoro-4,7-bis(4-fluorophenyl)-2,1,3-benzothiadiazole?
The InChIKey is YTMBNDXYTLMVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F4N2S/c19-11-5-1-9(2-6-11)13-15(21)16(22)14(18-17(13)23-25-24-18)10-3-7-12(20)8-4-10/h1-8H.
What are the key properties of 5,6-difluoro-4,7-bis(4-fluorophenyl)-2,1,3-benzothiadiazole?
5,6-difluoro-4,7-bis(4-fluorophenyl)-2,1,3-benzothiadiazole has a molecular weight of 360.34 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-4,7-bis(4-fluorophenyl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 73292431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).