6-chloro-4-fluoro-2H-benzotriazole

C6H3ClFN3 — CID 138110698

IUPAC6-chloro-4-fluoro-2H-benzotriazole
SMILESFc1cc(Cl)cc2n[nH]nc12
InChIInChI=1S/C6H3ClFN3/c7-3-1-4(8)6-5(2-3)9-11-10-6/h1-2H,(H,9,10,11)
InChIKeyLFQPUCURWMAWOC-UHFFFAOYSA-N
MW171.56 g/mol
LogP1.75
Rot. Bonds

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

6-chloro-4-fluoro-2H-benzotriazole (PubChem CID 138110698) has the molecular formula C6H3ClFN3 and a molecular weight of 171.56 g/mol. Its IUPAC name is 6-chloro-4-fluoro-2H-benzotriazole.

Molecular Properties

Compound Name6-chloro-4-fluoro-2H-benzotriazole
PubChem CID138110698
Molecular FormulaC6H3ClFN3
Molecular Weight171.56 g/mol
Exact Mass171.00
IUPAC Name6-chloro-4-fluoro-2H-benzotriazole
SMILESFc1cc(Cl)cc2n[nH]nc12
InChIInChI=1S/C6H3ClFN3/c7-3-1-4(8)6-5(2-3)9-11-10-6/h1-2H,(H,9,10,11)
InChIKeyLFQPUCURWMAWOC-UHFFFAOYSA-N
XLogP1.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.56
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-fluoro-2H-benzotriazole?
The IUPAC name of 6-chloro-4-fluoro-2H-benzotriazole (CID 138110698) is 6-chloro-4-fluoro-2H-benzotriazole.
What is the SMILES notation for 6-chloro-4-fluoro-2H-benzotriazole?
The canonical SMILES for 6-chloro-4-fluoro-2H-benzotriazole is Fc1cc(Cl)cc2n[nH]nc12.
What is the InChIKey of 6-chloro-4-fluoro-2H-benzotriazole?
The InChIKey is LFQPUCURWMAWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClFN3/c7-3-1-4(8)6-5(2-3)9-11-10-6/h1-2H,(H,9,10,11).
What are the key properties of 6-chloro-4-fluoro-2H-benzotriazole?
6-chloro-4-fluoro-2H-benzotriazole has a molecular weight of 171.56 g/mol, XLogP of 1.75, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-fluoro-2H-benzotriazole is sourced from PubChem (CID 138110698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).