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

C9H6F3N3OS — CID 59379604

IUPACN-(2,1,3-benzothiadiazol-5-ylmethyl)-2,2,2-trifluoroacetamide
SMILESO=C(NCc1ccc2nsnc2c1)C(F)(F)F
InChIInChI=1S/C9H6F3N3OS/c10-9(11,12)8(16)13-4-5-1-2-6-7(3-5)15-17-14-6/h1-3H,4H2,(H,13,16)
InChIKeyFHLWKLLOBFYTNP-UHFFFAOYSA-N
MW261.23 g/mol
LogP1.87
Rot. Bonds2

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

N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,2,2-trifluoroacetamide (PubChem CID 59379604) has the molecular formula C9H6F3N3OS and a molecular weight of 261.23 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-5-ylmethyl)-2,2,2-trifluoroacetamide
PubChem CID59379604
Molecular FormulaC9H6F3N3OS
Molecular Weight261.23 g/mol
Exact Mass261.02
IUPAC NameN-(2,1,3-benzothiadiazol-5-ylmethyl)-2,2,2-trifluoroacetamide
SMILESO=C(NCc1ccc2nsnc2c1)C(F)(F)F
InChIInChI=1S/C9H6F3N3OS/c10-9(11,12)8(16)13-4-5-1-2-6-7(3-5)15-17-14-6/h1-3H,4H2,(H,13,16)
InChIKeyFHLWKLLOBFYTNP-UHFFFAOYSA-N
XLogP1.87
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 51.87
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-ylmethyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,2,2-trifluoroacetamide (CID 59379604) is N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,2,2-trifluoroacetamide is O=C(NCc1ccc2nsnc2c1)C(F)(F)F.
What is the InChIKey of N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,2,2-trifluoroacetamide?
The InChIKey is FHLWKLLOBFYTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3OS/c10-9(11,12)8(16)13-4-5-1-2-6-7(3-5)15-17-14-6/h1-3H,4H2,(H,13,16).
What are the key properties of N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,2,2-trifluoroacetamide?
N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,2,2-trifluoroacetamide has a molecular weight of 261.23 g/mol, XLogP of 1.87, 2 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-ylmethyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 59379604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).