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

C8H3ClF3N3OS — CID 9203833

IUPACN-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,2,2-trifluoroacetamide
SMILESO=C(Nc1c(Cl)ccc2nsnc12)C(F)(F)F
InChIInChI=1S/C8H3ClF3N3OS/c9-3-1-2-4-6(15-17-14-4)5(3)13-7(16)8(10,11)12/h1-2H,(H,13,16)
InChIKeyVFSWTGOMKLXNGJ-UHFFFAOYSA-N
MW281.65 g/mol
LogP2.85
Rot. Bonds1

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

N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,2,2-trifluoroacetamide (PubChem CID 9203833) has the molecular formula C8H3ClF3N3OS and a molecular weight of 281.65 g/mol. Its IUPAC name is N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,2,2-trifluoroacetamide
PubChem CID9203833
Molecular FormulaC8H3ClF3N3OS
Molecular Weight281.65 g/mol
Exact Mass280.96
IUPAC NameN-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,2,2-trifluoroacetamide
SMILESO=C(Nc1c(Cl)ccc2nsnc12)C(F)(F)F
InChIInChI=1S/C8H3ClF3N3OS/c9-3-1-2-4-6(15-17-14-4)5(3)13-7(16)8(10,11)12/h1-2H,(H,13,16)
InChIKeyVFSWTGOMKLXNGJ-UHFFFAOYSA-N
XLogP2.85
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.65
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,2,2-trifluoroacetamide (CID 9203833) is N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,2,2-trifluoroacetamide is O=C(Nc1c(Cl)ccc2nsnc12)C(F)(F)F.
What is the InChIKey of N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,2,2-trifluoroacetamide?
The InChIKey is VFSWTGOMKLXNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF3N3OS/c9-3-1-2-4-6(15-17-14-4)5(3)13-7(16)8(10,11)12/h1-2H,(H,13,16).
What are the key properties of N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,2,2-trifluoroacetamide?
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,2,2-trifluoroacetamide has a molecular weight of 281.65 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 9203833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).