1-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-fluorobenzene-1,2-diamine

C12H7Cl2FN4S — CID 65476001

IUPAC1-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-fluorobenzene-1,2-diamine
SMILESNc1c(F)cccc1Nc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C12H7Cl2FN4S/c13-5-4-6(14)11-12(19-20-18-11)10(5)17-8-3-1-2-7(15)9(8)16/h1-4,17H,16H2
InChIKeyQDZCSRNFNRIVAH-UHFFFAOYSA-N
MW329.19 g/mol
LogP4.46
Rot. Bonds2

About 1-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-fluorobenzene-1,2-diamine

1-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-fluorobenzene-1,2-diamine (PubChem CID 65476001) has the molecular formula C12H7Cl2FN4S and a molecular weight of 329.19 g/mol. Its IUPAC name is 1-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-fluorobenzene-1,2-diamine
PubChem CID65476001
Molecular FormulaC12H7Cl2FN4S
Molecular Weight329.19 g/mol
Exact Mass327.98
IUPAC Name1-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-fluorobenzene-1,2-diamine
SMILESNc1c(F)cccc1Nc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C12H7Cl2FN4S/c13-5-4-6(14)11-12(19-20-18-11)10(5)17-8-3-1-2-7(15)9(8)16/h1-4,17H,16H2
InChIKeyQDZCSRNFNRIVAH-UHFFFAOYSA-N
XLogP4.46
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)benzene-1,2-diamine
CID 65475612
2-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-4-fluorobenzene-1,2-diamine
CID 65475608
1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3,5-difluorobenzene-1,2-diamine
CID 115507083
4-bromo-2-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)benzene-1,2-diamine
CID 65475230
4-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-methylbenzene-1,4-diamine
CID 65474446
1-N-(5-chloro-2-fluorophenyl)-3-fluorobenzene-1,2-diamine
CID 60789569
5-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-1,3-dimethylpyrazole-4,5-diamine
CID 65473477
1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,6-difluorobenzene-1,4-diamine
CID 65475234
5,7-dichloro-N-methyl-2,1,3-benzothiadiazol-4-amine
CID 63090384
1-N-(5-chlorothiophen-2-yl)-3-fluorobenzene-1,2-diamine
CID 115126969
4-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile
CID 65475719
5,7-dichloro-N-[(2,4-difluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine
CID 43740909

Frequently Asked Questions

What is the IUPAC name of 1-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-fluorobenzene-1,2-diamine?
The IUPAC name of 1-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-fluorobenzene-1,2-diamine (CID 65476001) is 1-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-fluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-fluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-fluorobenzene-1,2-diamine is Nc1c(F)cccc1Nc1c(Cl)cc(Cl)c2nsnc12.
What is the InChIKey of 1-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-fluorobenzene-1,2-diamine?
The InChIKey is QDZCSRNFNRIVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2FN4S/c13-5-4-6(14)11-12(19-20-18-11)10(5)17-8-3-1-2-7(15)9(8)16/h1-4,17H,16H2.
What are the key properties of 1-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-fluorobenzene-1,2-diamine?
1-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-fluorobenzene-1,2-diamine has a molecular weight of 329.19 g/mol, XLogP of 4.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-fluorobenzene-1,2-diamine is sourced from PubChem (CID 65476001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).