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

C8H4F3N3OS — CID 752851

IUPACN-(2,1,3-benzothiadiazol-5-yl)-2,2,2-trifluoroacetamide
SMILESO=C(Nc1ccc2nsnc2c1)C(F)(F)F
InChIInChI=1S/C8H4F3N3OS/c9-8(10,11)7(15)12-4-1-2-5-6(3-4)14-16-13-5/h1-3H,(H,12,15)
InChIKeyKTGVAMYSEVKNDM-UHFFFAOYSA-N
MW247.20 g/mol
LogP2.19
Rot. Bonds1

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

N-(2,1,3-benzothiadiazol-5-yl)-2,2,2-trifluoroacetamide (PubChem CID 752851) has the molecular formula C8H4F3N3OS and a molecular weight of 247.20 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-5-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-5-yl)-2,2,2-trifluoroacetamide
PubChem CID752851
Molecular FormulaC8H4F3N3OS
Molecular Weight247.20 g/mol
Exact Mass247.00
IUPAC NameN-(2,1,3-benzothiadiazol-5-yl)-2,2,2-trifluoroacetamide
SMILESO=C(Nc1ccc2nsnc2c1)C(F)(F)F
InChIInChI=1S/C8H4F3N3OS/c9-8(10,11)7(15)12-4-1-2-5-6(3-4)14-16-13-5/h1-3H,(H,12,15)
InChIKeyKTGVAMYSEVKNDM-UHFFFAOYSA-N
XLogP2.19
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-5-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-5-yl)-2,2,2-trifluoroacetamide (CID 752851) is N-(2,1,3-benzothiadiazol-5-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-5-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-5-yl)-2,2,2-trifluoroacetamide is O=C(Nc1ccc2nsnc2c1)C(F)(F)F.
What is the InChIKey of N-(2,1,3-benzothiadiazol-5-yl)-2,2,2-trifluoroacetamide?
The InChIKey is KTGVAMYSEVKNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3N3OS/c9-8(10,11)7(15)12-4-1-2-5-6(3-4)14-16-13-5/h1-3H,(H,12,15).
What are the key properties of N-(2,1,3-benzothiadiazol-5-yl)-2,2,2-trifluoroacetamide?
N-(2,1,3-benzothiadiazol-5-yl)-2,2,2-trifluoroacetamide has a molecular weight of 247.20 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-5-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 752851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).