2,2,2-trifluoroethyl N-(2,1,3-benzoselenadiazol-4-yl)carbamate

C9H6F3N3O2Se — CID 65168262

IUPAC2,2,2-trifluoroethyl N-(2,1,3-benzoselenadiazol-4-yl)carbamate
SMILESO=C(Nc1cccc2n[se]nc12)OCC(F)(F)F
InChIInChI=1S/C9H6F3N3O2Se/c10-9(11,12)4-17-8(16)13-5-2-1-3-6-7(5)15-18-14-6/h1-3H,4H2,(H,13,16)
InChIKeyRORTXXGLMUEPAO-UHFFFAOYSA-N
MW324.12 g/mol
LogP1.80
Rot. Bonds2

About 2,2,2-trifluoroethyl N-(2,1,3-benzoselenadiazol-4-yl)carbamate

2,2,2-trifluoroethyl N-(2,1,3-benzoselenadiazol-4-yl)carbamate (PubChem CID 65168262) has the molecular formula C9H6F3N3O2Se and a molecular weight of 324.12 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(2,1,3-benzoselenadiazol-4-yl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(2,1,3-benzoselenadiazol-4-yl)carbamate
PubChem CID65168262
Molecular FormulaC9H6F3N3O2Se
Molecular Weight324.12 g/mol
Exact Mass324.96
IUPAC Name2,2,2-trifluoroethyl N-(2,1,3-benzoselenadiazol-4-yl)carbamate
SMILESO=C(Nc1cccc2n[se]nc12)OCC(F)(F)F
InChIInChI=1S/C9H6F3N3O2Se/c10-9(11,12)4-17-8(16)13-5-2-1-3-6-7(5)15-18-14-6/h1-3H,4H2,(H,13,16)
InChIKeyRORTXXGLMUEPAO-UHFFFAOYSA-N
XLogP1.80
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.12
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(2,1,3-benzoselenadiazol-4-yl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(2,1,3-benzoselenadiazol-4-yl)carbamate (CID 65168262) is 2,2,2-trifluoroethyl N-(2,1,3-benzoselenadiazol-4-yl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(2,1,3-benzoselenadiazol-4-yl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(2,1,3-benzoselenadiazol-4-yl)carbamate is O=C(Nc1cccc2n[se]nc12)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-(2,1,3-benzoselenadiazol-4-yl)carbamate?
The InChIKey is RORTXXGLMUEPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O2Se/c10-9(11,12)4-17-8(16)13-5-2-1-3-6-7(5)15-18-14-6/h1-3H,4H2,(H,13,16).
What are the key properties of 2,2,2-trifluoroethyl N-(2,1,3-benzoselenadiazol-4-yl)carbamate?
2,2,2-trifluoroethyl N-(2,1,3-benzoselenadiazol-4-yl)carbamate has a molecular weight of 324.12 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-(2,1,3-benzoselenadiazol-4-yl)carbamate is sourced from PubChem (CID 65168262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).