2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-fluorobenzene-1,2-diamine

C12H8ClFN4S — CID 65474064

IUPAC2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-fluorobenzene-1,2-diamine
SMILESNc1ccc(F)cc1Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C12H8ClFN4S/c13-7-2-4-9-12(18-19-17-9)11(7)16-10-5-6(14)1-3-8(10)15/h1-5,16H,15H2
InChIKeyJGHAQCDWXZLWRR-UHFFFAOYSA-N
MW294.74 g/mol
LogP3.81
Rot. Bonds2

About 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-fluorobenzene-1,2-diamine

2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-fluorobenzene-1,2-diamine (PubChem CID 65474064) has the molecular formula C12H8ClFN4S and a molecular weight of 294.74 g/mol. Its IUPAC name is 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-fluorobenzene-1,2-diamine
PubChem CID65474064
Molecular FormulaC12H8ClFN4S
Molecular Weight294.74 g/mol
Exact Mass294.01
IUPAC Name2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-fluorobenzene-1,2-diamine
SMILESNc1ccc(F)cc1Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C12H8ClFN4S/c13-7-2-4-9-12(18-19-17-9)11(7)16-10-5-6(14)1-3-8(10)15/h1-5,16H,15H2
InChIKeyJGHAQCDWXZLWRR-UHFFFAOYSA-N
XLogP3.81
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-fluorobenzene-1,2-diamine?
The IUPAC name of 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-fluorobenzene-1,2-diamine (CID 65474064) is 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-fluorobenzene-1,2-diamine.
What is the SMILES notation for 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-fluorobenzene-1,2-diamine?
The canonical SMILES for 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-fluorobenzene-1,2-diamine is Nc1ccc(F)cc1Nc1c(Cl)ccc2nsnc12.
What is the InChIKey of 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-fluorobenzene-1,2-diamine?
The InChIKey is JGHAQCDWXZLWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN4S/c13-7-2-4-9-12(18-19-17-9)11(7)16-10-5-6(14)1-3-8(10)15/h1-5,16H,15H2.
What are the key properties of 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-fluorobenzene-1,2-diamine?
2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-fluorobenzene-1,2-diamine has a molecular weight of 294.74 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-fluorobenzene-1,2-diamine is sourced from PubChem (CID 65474064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).