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

C12H8ClFN4S — CID 65473872

IUPAC1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-fluorobenzene-1,4-diamine
SMILESNc1ccc(Nc2c(Cl)ccc3nsnc23)c(F)c1
InChIInChI=1S/C12H8ClFN4S/c13-7-2-4-10-12(18-19-17-10)11(7)16-9-3-1-6(15)5-8(9)14/h1-5,16H,15H2
InChIKeyPEUGXLUOGRILFP-UHFFFAOYSA-N
MW294.74 g/mol
LogP3.81
Rot. Bonds2

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

1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-fluorobenzene-1,4-diamine (PubChem CID 65473872) has the molecular formula C12H8ClFN4S and a molecular weight of 294.74 g/mol. Its IUPAC name is 1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-fluorobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-fluorobenzene-1,4-diamine
PubChem CID65473872
Molecular FormulaC12H8ClFN4S
Molecular Weight294.74 g/mol
Exact Mass294.01
IUPAC Name1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-fluorobenzene-1,4-diamine
SMILESNc1ccc(Nc2c(Cl)ccc3nsnc23)c(F)c1
InChIInChI=1S/C12H8ClFN4S/c13-7-2-4-10-12(18-19-17-10)11(7)16-9-3-1-6(15)5-8(9)14/h1-5,16H,15H2
InChIKeyPEUGXLUOGRILFP-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 1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-fluorobenzene-1,4-diamine?
The IUPAC name of 1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-fluorobenzene-1,4-diamine (CID 65473872) is 1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-fluorobenzene-1,4-diamine.
What is the SMILES notation for 1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-fluorobenzene-1,4-diamine?
The canonical SMILES for 1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-fluorobenzene-1,4-diamine is Nc1ccc(Nc2c(Cl)ccc3nsnc23)c(F)c1.
What is the InChIKey of 1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-fluorobenzene-1,4-diamine?
The InChIKey is PEUGXLUOGRILFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN4S/c13-7-2-4-10-12(18-19-17-10)11(7)16-9-3-1-6(15)5-8(9)14/h1-5,16H,15H2.
What are the key properties of 1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-fluorobenzene-1,4-diamine?
1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-fluorobenzene-1,4-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 1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-fluorobenzene-1,4-diamine is sourced from PubChem (CID 65473872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).