1-[5-(trifluoromethyl)benzotriazol-1-yl]ethanone

C9H6F3N3O — CID 134239408

IUPAC1-[5-(trifluoromethyl)benzotriazol-1-yl]ethanone
SMILESCC(=O)n1nnc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C9H6F3N3O/c1-5(16)15-8-3-2-6(9(10,11)12)4-7(8)13-14-15/h2-4H,1H3
InChIKeyWGOBUJOAUHFUEY-UHFFFAOYSA-N
MW229.16 g/mol
LogP2.11
Rot. Bonds

About 1-[5-(trifluoromethyl)benzotriazol-1-yl]ethanone

1-[5-(trifluoromethyl)benzotriazol-1-yl]ethanone (PubChem CID 134239408) has the molecular formula C9H6F3N3O and a molecular weight of 229.16 g/mol. Its IUPAC name is 1-[5-(trifluoromethyl)benzotriazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-(trifluoromethyl)benzotriazol-1-yl]ethanone
PubChem CID134239408
Molecular FormulaC9H6F3N3O
Molecular Weight229.16 g/mol
Exact Mass229.05
IUPAC Name1-[5-(trifluoromethyl)benzotriazol-1-yl]ethanone
SMILESCC(=O)n1nnc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C9H6F3N3O/c1-5(16)15-8-3-2-6(9(10,11)12)4-7(8)13-14-15/h2-4H,1H3
InChIKeyWGOBUJOAUHFUEY-UHFFFAOYSA-N
XLogP2.11
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.16
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[5-(trifluoromethyl)benzotriazol-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(trifluoromethyl)benzotriazol-1-yl]ethanone?
The IUPAC name of 1-[5-(trifluoromethyl)benzotriazol-1-yl]ethanone (CID 134239408) is 1-[5-(trifluoromethyl)benzotriazol-1-yl]ethanone.
What is the SMILES notation for 1-[5-(trifluoromethyl)benzotriazol-1-yl]ethanone?
The canonical SMILES for 1-[5-(trifluoromethyl)benzotriazol-1-yl]ethanone is CC(=O)n1nnc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1-[5-(trifluoromethyl)benzotriazol-1-yl]ethanone?
The InChIKey is WGOBUJOAUHFUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O/c1-5(16)15-8-3-2-6(9(10,11)12)4-7(8)13-14-15/h2-4H,1H3.
What are the key properties of 1-[5-(trifluoromethyl)benzotriazol-1-yl]ethanone?
1-[5-(trifluoromethyl)benzotriazol-1-yl]ethanone has a molecular weight of 229.16 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(trifluoromethyl)benzotriazol-1-yl]ethanone is sourced from PubChem (CID 134239408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).