4-fluoro-2,1,3-benzothiadiazol-7-amine

C6H4FN3S — CID 142393422

IUPAC4-fluoro-2,1,3-benzothiadiazol-7-amine
SMILESNc1ccc(F)c2nsnc12
InChIInChI=1S/C6H4FN3S/c7-3-1-2-4(8)6-5(3)9-11-10-6/h1-2H,8H2
InChIKeyTUYZVDNTNDRTTH-UHFFFAOYSA-N
MW169.18 g/mol
LogP1.41
Rot. Bonds

About 4-fluoro-2,1,3-benzothiadiazol-7-amine

4-fluoro-2,1,3-benzothiadiazol-7-amine (PubChem CID 142393422) has the molecular formula C6H4FN3S and a molecular weight of 169.18 g/mol. Its IUPAC name is 4-fluoro-2,1,3-benzothiadiazol-7-amine.

Molecular Properties

Compound Name4-fluoro-2,1,3-benzothiadiazol-7-amine
PubChem CID142393422
Molecular FormulaC6H4FN3S
Molecular Weight169.18 g/mol
Exact Mass169.01
IUPAC Name4-fluoro-2,1,3-benzothiadiazol-7-amine
SMILESNc1ccc(F)c2nsnc12
InChIInChI=1S/C6H4FN3S/c7-3-1-2-4(8)6-5(3)9-11-10-6/h1-2H,8H2
InChIKeyTUYZVDNTNDRTTH-UHFFFAOYSA-N
XLogP1.41
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2,1,3-benzothiadiazol-7-amine?
The IUPAC name of 4-fluoro-2,1,3-benzothiadiazol-7-amine (CID 142393422) is 4-fluoro-2,1,3-benzothiadiazol-7-amine.
What is the SMILES notation for 4-fluoro-2,1,3-benzothiadiazol-7-amine?
The canonical SMILES for 4-fluoro-2,1,3-benzothiadiazol-7-amine is Nc1ccc(F)c2nsnc12.
What is the InChIKey of 4-fluoro-2,1,3-benzothiadiazol-7-amine?
The InChIKey is TUYZVDNTNDRTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4FN3S/c7-3-1-2-4(8)6-5(3)9-11-10-6/h1-2H,8H2.
What are the key properties of 4-fluoro-2,1,3-benzothiadiazol-7-amine?
4-fluoro-2,1,3-benzothiadiazol-7-amine has a molecular weight of 169.18 g/mol, XLogP of 1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2,1,3-benzothiadiazol-7-amine is sourced from PubChem (CID 142393422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).