3,4-difluoro-2H-1,2,3-benzothiadiazole

C6H4F2N2S — CID 145096295

IUPAC3,4-difluoro-2H-1,2,3-benzothiadiazole
SMILESFc1cccc2c1N(F)NS2
InChIInChI=1S/C6H4F2N2S/c7-4-2-1-3-5-6(4)10(8)9-11-5/h1-3,9H
InChIKeyYJRJCVVHIWZTLV-UHFFFAOYSA-N
MW174.18 g/mol
LogP2.04
Rot. Bonds

About 3,4-difluoro-2H-1,2,3-benzothiadiazole

3,4-difluoro-2H-1,2,3-benzothiadiazole (PubChem CID 145096295) has the molecular formula C6H4F2N2S and a molecular weight of 174.18 g/mol. Its IUPAC name is 3,4-difluoro-2H-1,2,3-benzothiadiazole.

Molecular Properties

Compound Name3,4-difluoro-2H-1,2,3-benzothiadiazole
PubChem CID145096295
Molecular FormulaC6H4F2N2S
Molecular Weight174.18 g/mol
Exact Mass174.01
IUPAC Name3,4-difluoro-2H-1,2,3-benzothiadiazole
SMILESFc1cccc2c1N(F)NS2
InChIInChI=1S/C6H4F2N2S/c7-4-2-1-3-5-6(4)10(8)9-11-5/h1-3,9H
InChIKeyYJRJCVVHIWZTLV-UHFFFAOYSA-N
XLogP2.04
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.18
LogP ≤ 52.04
H-Bond Donors ≤ 51
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 3,4-difluoro-2H-1,2,3-benzothiadiazole?
The IUPAC name of 3,4-difluoro-2H-1,2,3-benzothiadiazole (CID 145096295) is 3,4-difluoro-2H-1,2,3-benzothiadiazole.
What is the SMILES notation for 3,4-difluoro-2H-1,2,3-benzothiadiazole?
The canonical SMILES for 3,4-difluoro-2H-1,2,3-benzothiadiazole is Fc1cccc2c1N(F)NS2.
What is the InChIKey of 3,4-difluoro-2H-1,2,3-benzothiadiazole?
The InChIKey is YJRJCVVHIWZTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F2N2S/c7-4-2-1-3-5-6(4)10(8)9-11-5/h1-3,9H.
What are the key properties of 3,4-difluoro-2H-1,2,3-benzothiadiazole?
3,4-difluoro-2H-1,2,3-benzothiadiazole has a molecular weight of 174.18 g/mol, XLogP of 2.04, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2H-1,2,3-benzothiadiazole is sourced from PubChem (CID 145096295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).