2,3-difluoro-1,2,3-benzothiadiazole

C6H4F2N2S — CID 121399017

IUPAC2,3-difluoro-1,2,3-benzothiadiazole
SMILESFN1Sc2ccccc2N1F
InChIInChI=1S/C6H4F2N2S/c7-9-5-3-1-2-4-6(5)11-10(9)8/h1-4H
InChIKeyHHOCYGOKPXTDQK-UHFFFAOYSA-N
MW174.18 g/mol
LogP2.50
Rot. Bonds

About 2,3-difluoro-1,2,3-benzothiadiazole

2,3-difluoro-1,2,3-benzothiadiazole (PubChem CID 121399017) has the molecular formula C6H4F2N2S and a molecular weight of 174.18 g/mol. Its IUPAC name is 2,3-difluoro-1,2,3-benzothiadiazole.

Molecular Properties

Compound Name2,3-difluoro-1,2,3-benzothiadiazole
PubChem CID121399017
Molecular FormulaC6H4F2N2S
Molecular Weight174.18 g/mol
Exact Mass174.01
IUPAC Name2,3-difluoro-1,2,3-benzothiadiazole
SMILESFN1Sc2ccccc2N1F
InChIInChI=1S/C6H4F2N2S/c7-9-5-3-1-2-4-6(5)11-10(9)8/h1-4H
InChIKeyHHOCYGOKPXTDQK-UHFFFAOYSA-N
XLogP2.50
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.18
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1,2,3-benzothiadiazole?
The IUPAC name of 2,3-difluoro-1,2,3-benzothiadiazole (CID 121399017) is 2,3-difluoro-1,2,3-benzothiadiazole.
What is the SMILES notation for 2,3-difluoro-1,2,3-benzothiadiazole?
The canonical SMILES for 2,3-difluoro-1,2,3-benzothiadiazole is FN1Sc2ccccc2N1F.
What is the InChIKey of 2,3-difluoro-1,2,3-benzothiadiazole?
The InChIKey is HHOCYGOKPXTDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F2N2S/c7-9-5-3-1-2-4-6(5)11-10(9)8/h1-4H.
What are the key properties of 2,3-difluoro-1,2,3-benzothiadiazole?
2,3-difluoro-1,2,3-benzothiadiazole has a molecular weight of 174.18 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1,2,3-benzothiadiazole is sourced from PubChem (CID 121399017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).