2-(2,2,2-trifluoroethyl)-3H-1,2,3-benzothiadiazole-7-carboxylate

C9H6F3N2O2S- — CID 150704664

IUPAC2-(2,2,2-trifluoroethyl)-3H-1,2,3-benzothiadiazole-7-carboxylate
SMILESO=C([O-])c1cccc2c1SN(CC(F)(F)F)N2
InChIInChI=1S/C9H7F3N2O2S/c10-9(11,12)4-14-13-6-3-1-2-5(8(15)16)7(6)17-14/h1-3,13H,4H2,(H,15,16)/p-1
InChIKeyJMPNBOHWORXVIE-UHFFFAOYSA-M
MW263.22 g/mol
LogP1.26
Rot. Bonds2

About 2-(2,2,2-trifluoroethyl)-3H-1,2,3-benzothiadiazole-7-carboxylate

2-(2,2,2-trifluoroethyl)-3H-1,2,3-benzothiadiazole-7-carboxylate (PubChem CID 150704664) has the molecular formula C9H6F3N2O2S- and a molecular weight of 263.22 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethyl)-3H-1,2,3-benzothiadiazole-7-carboxylate.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethyl)-3H-1,2,3-benzothiadiazole-7-carboxylate
PubChem CID150704664
Molecular FormulaC9H6F3N2O2S-
Molecular Weight263.22 g/mol
Exact Mass263.01
IUPAC Name2-(2,2,2-trifluoroethyl)-3H-1,2,3-benzothiadiazole-7-carboxylate
SMILESO=C([O-])c1cccc2c1SN(CC(F)(F)F)N2
InChIInChI=1S/C9H7F3N2O2S/c10-9(11,12)4-14-13-6-3-1-2-5(8(15)16)7(6)17-14/h1-3,13H,4H2,(H,15,16)/p-1
InChIKeyJMPNBOHWORXVIE-UHFFFAOYSA-M
XLogP1.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethyl)-3H-1,2,3-benzothiadiazole-7-carboxylate?
The IUPAC name of 2-(2,2,2-trifluoroethyl)-3H-1,2,3-benzothiadiazole-7-carboxylate (CID 150704664) is 2-(2,2,2-trifluoroethyl)-3H-1,2,3-benzothiadiazole-7-carboxylate.
What is the SMILES notation for 2-(2,2,2-trifluoroethyl)-3H-1,2,3-benzothiadiazole-7-carboxylate?
The canonical SMILES for 2-(2,2,2-trifluoroethyl)-3H-1,2,3-benzothiadiazole-7-carboxylate is O=C([O-])c1cccc2c1SN(CC(F)(F)F)N2.
What is the InChIKey of 2-(2,2,2-trifluoroethyl)-3H-1,2,3-benzothiadiazole-7-carboxylate?
The InChIKey is JMPNBOHWORXVIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H7F3N2O2S/c10-9(11,12)4-14-13-6-3-1-2-5(8(15)16)7(6)17-14/h1-3,13H,4H2,(H,15,16)/p-1.
What are the key properties of 2-(2,2,2-trifluoroethyl)-3H-1,2,3-benzothiadiazole-7-carboxylate?
2-(2,2,2-trifluoroethyl)-3H-1,2,3-benzothiadiazole-7-carboxylate has a molecular weight of 263.22 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethyl)-3H-1,2,3-benzothiadiazole-7-carboxylate is sourced from PubChem (CID 150704664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).