4-bromo-6-fluoro-2H-benzotriazole

C6H3BrFN3 — CID 58901848

IUPAC4-bromo-6-fluoro-2H-benzotriazole
SMILESFc1cc(Br)c2n[nH]nc2c1
InChIInChI=1S/C6H3BrFN3/c7-4-1-3(8)2-5-6(4)10-11-9-5/h1-2H,(H,9,10,11)
InChIKeyJTKSVHURHPOGOQ-UHFFFAOYSA-N
MW216.01 g/mol
LogP1.86
Rot. Bonds

About 4-bromo-6-fluoro-2H-benzotriazole

4-bromo-6-fluoro-2H-benzotriazole (PubChem CID 58901848) has the molecular formula C6H3BrFN3 and a molecular weight of 216.01 g/mol. Its IUPAC name is 4-bromo-6-fluoro-2H-benzotriazole.

Molecular Properties

Compound Name4-bromo-6-fluoro-2H-benzotriazole
PubChem CID58901848
Molecular FormulaC6H3BrFN3
Molecular Weight216.01 g/mol
Exact Mass214.95
IUPAC Name4-bromo-6-fluoro-2H-benzotriazole
SMILESFc1cc(Br)c2n[nH]nc2c1
InChIInChI=1S/C6H3BrFN3/c7-4-1-3(8)2-5-6(4)10-11-9-5/h1-2H,(H,9,10,11)
InChIKeyJTKSVHURHPOGOQ-UHFFFAOYSA-N
XLogP1.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.01
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-fluoro-2H-benzotriazole?
The IUPAC name of 4-bromo-6-fluoro-2H-benzotriazole (CID 58901848) is 4-bromo-6-fluoro-2H-benzotriazole.
What is the SMILES notation for 4-bromo-6-fluoro-2H-benzotriazole?
The canonical SMILES for 4-bromo-6-fluoro-2H-benzotriazole is Fc1cc(Br)c2n[nH]nc2c1.
What is the InChIKey of 4-bromo-6-fluoro-2H-benzotriazole?
The InChIKey is JTKSVHURHPOGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrFN3/c7-4-1-3(8)2-5-6(4)10-11-9-5/h1-2H,(H,9,10,11).
What are the key properties of 4-bromo-6-fluoro-2H-benzotriazole?
4-bromo-6-fluoro-2H-benzotriazole has a molecular weight of 216.01 g/mol, XLogP of 1.86, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-fluoro-2H-benzotriazole is sourced from PubChem (CID 58901848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).