5-fluoro-1,6-dimethylbenzotriazole

C8H8FN3 — CID 58514808

IUPAC5-fluoro-1,6-dimethylbenzotriazole
SMILESCc1cc2c(cc1F)nnn2C
InChIInChI=1S/C8H8FN3/c1-5-3-8-7(4-6(5)9)10-11-12(8)2/h3-4H,1-2H3
InChIKeyOPYAKLFUWMWMLV-UHFFFAOYSA-N
MW165.17 g/mol
LogP1.42
Rot. Bonds

About 5-fluoro-1,6-dimethylbenzotriazole

5-fluoro-1,6-dimethylbenzotriazole (PubChem CID 58514808) has the molecular formula C8H8FN3 and a molecular weight of 165.17 g/mol. Its IUPAC name is 5-fluoro-1,6-dimethylbenzotriazole.

Molecular Properties

Compound Name5-fluoro-1,6-dimethylbenzotriazole
PubChem CID58514808
Molecular FormulaC8H8FN3
Molecular Weight165.17 g/mol
Exact Mass165.07
IUPAC Name5-fluoro-1,6-dimethylbenzotriazole
SMILESCc1cc2c(cc1F)nnn2C
InChIInChI=1S/C8H8FN3/c1-5-3-8-7(4-6(5)9)10-11-12(8)2/h3-4H,1-2H3
InChIKeyOPYAKLFUWMWMLV-UHFFFAOYSA-N
XLogP1.42
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.17
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-fluoro-1,6-dimethylbenzotriazole 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 5-fluoro-1,6-dimethylbenzotriazole?
The IUPAC name of 5-fluoro-1,6-dimethylbenzotriazole (CID 58514808) is 5-fluoro-1,6-dimethylbenzotriazole.
What is the SMILES notation for 5-fluoro-1,6-dimethylbenzotriazole?
The canonical SMILES for 5-fluoro-1,6-dimethylbenzotriazole is Cc1cc2c(cc1F)nnn2C.
What is the InChIKey of 5-fluoro-1,6-dimethylbenzotriazole?
The InChIKey is OPYAKLFUWMWMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FN3/c1-5-3-8-7(4-6(5)9)10-11-12(8)2/h3-4H,1-2H3.
What are the key properties of 5-fluoro-1,6-dimethylbenzotriazole?
5-fluoro-1,6-dimethylbenzotriazole has a molecular weight of 165.17 g/mol, XLogP of 1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1,6-dimethylbenzotriazole is sourced from PubChem (CID 58514808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).