5-chloro-N-(2,2-difluoroethyl)-2,1,3-benzothiadiazol-4-amine

C8H6ClF2N3S — CID 65473903

IUPAC5-chloro-N-(2,2-difluoroethyl)-2,1,3-benzothiadiazol-4-amine
SMILESFC(F)CNc1c(Cl)ccc2nsnc12
InChIInChI=1S/C8H6ClF2N3S/c9-4-1-2-5-8(14-15-13-5)7(4)12-3-6(10)11/h1-2,6,12H,3H2
InChIKeyVSIQKWGJQYTMJM-UHFFFAOYSA-N
MW249.67 g/mol
LogP3.02
Rot. Bonds3

About 5-chloro-N-(2,2-difluoroethyl)-2,1,3-benzothiadiazol-4-amine

5-chloro-N-(2,2-difluoroethyl)-2,1,3-benzothiadiazol-4-amine (PubChem CID 65473903) has the molecular formula C8H6ClF2N3S and a molecular weight of 249.67 g/mol. Its IUPAC name is 5-chloro-N-(2,2-difluoroethyl)-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-(2,2-difluoroethyl)-2,1,3-benzothiadiazol-4-amine
PubChem CID65473903
Molecular FormulaC8H6ClF2N3S
Molecular Weight249.67 g/mol
Exact Mass248.99
IUPAC Name5-chloro-N-(2,2-difluoroethyl)-2,1,3-benzothiadiazol-4-amine
SMILESFC(F)CNc1c(Cl)ccc2nsnc12
InChIInChI=1S/C8H6ClF2N3S/c9-4-1-2-5-8(14-15-13-5)7(4)12-3-6(10)11/h1-2,6,12H,3H2
InChIKeyVSIQKWGJQYTMJM-UHFFFAOYSA-N
XLogP3.02
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.67
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2,2-difluoroethyl)-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5-chloro-N-(2,2-difluoroethyl)-2,1,3-benzothiadiazol-4-amine (CID 65473903) is 5-chloro-N-(2,2-difluoroethyl)-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5-chloro-N-(2,2-difluoroethyl)-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5-chloro-N-(2,2-difluoroethyl)-2,1,3-benzothiadiazol-4-amine is FC(F)CNc1c(Cl)ccc2nsnc12.
What is the InChIKey of 5-chloro-N-(2,2-difluoroethyl)-2,1,3-benzothiadiazol-4-amine?
The InChIKey is VSIQKWGJQYTMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF2N3S/c9-4-1-2-5-8(14-15-13-5)7(4)12-3-6(10)11/h1-2,6,12H,3H2.
What are the key properties of 5-chloro-N-(2,2-difluoroethyl)-2,1,3-benzothiadiazol-4-amine?
5-chloro-N-(2,2-difluoroethyl)-2,1,3-benzothiadiazol-4-amine has a molecular weight of 249.67 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2,2-difluoroethyl)-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 65473903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).