7-bromo-4-iodo-5,6-bis(trifluoromethyl)-2,1,3-benzothiadiazole

C8BrF6IN2S — CID 89399713

IUPAC7-bromo-4-iodo-5,6-bis(trifluoromethyl)-2,1,3-benzothiadiazole
SMILESFC(F)(F)c1c(C(F)(F)F)c(I)c2nsnc2c1Br
InChIInChI=1S/C8BrF6IN2S/c9-3-1(7(10,11)12)2(8(13,14)15)4(16)6-5(3)17-19-18-6
InChIKeyROTTVOKCQZPCGU-UHFFFAOYSA-N
MW476.97 g/mol
LogP5.10
Rot. Bonds

About 7-bromo-4-iodo-5,6-bis(trifluoromethyl)-2,1,3-benzothiadiazole

7-bromo-4-iodo-5,6-bis(trifluoromethyl)-2,1,3-benzothiadiazole (PubChem CID 89399713) has the molecular formula C8BrF6IN2S and a molecular weight of 476.97 g/mol. Its IUPAC name is 7-bromo-4-iodo-5,6-bis(trifluoromethyl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name7-bromo-4-iodo-5,6-bis(trifluoromethyl)-2,1,3-benzothiadiazole
PubChem CID89399713
Molecular FormulaC8BrF6IN2S
Molecular Weight476.97 g/mol
Exact Mass475.79
IUPAC Name7-bromo-4-iodo-5,6-bis(trifluoromethyl)-2,1,3-benzothiadiazole
SMILESFC(F)(F)c1c(C(F)(F)F)c(I)c2nsnc2c1Br
InChIInChI=1S/C8BrF6IN2S/c9-3-1(7(10,11)12)2(8(13,14)15)4(16)6-5(3)17-19-18-6
InChIKeyROTTVOKCQZPCGU-UHFFFAOYSA-N
XLogP5.10
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.97
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-iodo-5,6-bis(trifluoromethyl)-2,1,3-benzothiadiazole?
The IUPAC name of 7-bromo-4-iodo-5,6-bis(trifluoromethyl)-2,1,3-benzothiadiazole (CID 89399713) is 7-bromo-4-iodo-5,6-bis(trifluoromethyl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 7-bromo-4-iodo-5,6-bis(trifluoromethyl)-2,1,3-benzothiadiazole?
The canonical SMILES for 7-bromo-4-iodo-5,6-bis(trifluoromethyl)-2,1,3-benzothiadiazole is FC(F)(F)c1c(C(F)(F)F)c(I)c2nsnc2c1Br.
What is the InChIKey of 7-bromo-4-iodo-5,6-bis(trifluoromethyl)-2,1,3-benzothiadiazole?
The InChIKey is ROTTVOKCQZPCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8BrF6IN2S/c9-3-1(7(10,11)12)2(8(13,14)15)4(16)6-5(3)17-19-18-6.
What are the key properties of 7-bromo-4-iodo-5,6-bis(trifluoromethyl)-2,1,3-benzothiadiazole?
7-bromo-4-iodo-5,6-bis(trifluoromethyl)-2,1,3-benzothiadiazole has a molecular weight of 476.97 g/mol, XLogP of 5.10, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-iodo-5,6-bis(trifluoromethyl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 89399713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).