4-bromo-1-[(4-chloro-3-fluorophenyl)methyl]benzotriazole

C13H8BrClFN3 — CID 155519900

IUPAC4-bromo-1-[(4-chloro-3-fluorophenyl)methyl]benzotriazole
SMILESFc1cc(Cn2nnc3c(Br)cccc32)ccc1Cl
InChIInChI=1S/C13H8BrClFN3/c14-9-2-1-3-12-13(9)17-18-19(12)7-8-4-5-10(15)11(16)6-8/h1-6H,7H2
InChIKeyKNYGQMJEWGRJPT-UHFFFAOYSA-N
MW340.58 g/mol
LogP4.03
Rot. Bonds2

About 4-bromo-1-[(4-chloro-3-fluorophenyl)methyl]benzotriazole

4-bromo-1-[(4-chloro-3-fluorophenyl)methyl]benzotriazole (PubChem CID 155519900) has the molecular formula C13H8BrClFN3 and a molecular weight of 340.58 g/mol. Its IUPAC name is 4-bromo-1-[(4-chloro-3-fluorophenyl)methyl]benzotriazole.

Molecular Properties

Compound Name4-bromo-1-[(4-chloro-3-fluorophenyl)methyl]benzotriazole
PubChem CID155519900
Molecular FormulaC13H8BrClFN3
Molecular Weight340.58 g/mol
Exact Mass338.96
IUPAC Name4-bromo-1-[(4-chloro-3-fluorophenyl)methyl]benzotriazole
SMILESFc1cc(Cn2nnc3c(Br)cccc32)ccc1Cl
InChIInChI=1S/C13H8BrClFN3/c14-9-2-1-3-12-13(9)17-18-19(12)7-8-4-5-10(15)11(16)6-8/h1-6H,7H2
InChIKeyKNYGQMJEWGRJPT-UHFFFAOYSA-N
XLogP4.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.58
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(4-chloro-3-fluorophenyl)methyl]benzotriazole?
The IUPAC name of 4-bromo-1-[(4-chloro-3-fluorophenyl)methyl]benzotriazole (CID 155519900) is 4-bromo-1-[(4-chloro-3-fluorophenyl)methyl]benzotriazole.
What is the SMILES notation for 4-bromo-1-[(4-chloro-3-fluorophenyl)methyl]benzotriazole?
The canonical SMILES for 4-bromo-1-[(4-chloro-3-fluorophenyl)methyl]benzotriazole is Fc1cc(Cn2nnc3c(Br)cccc32)ccc1Cl.
What is the InChIKey of 4-bromo-1-[(4-chloro-3-fluorophenyl)methyl]benzotriazole?
The InChIKey is KNYGQMJEWGRJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClFN3/c14-9-2-1-3-12-13(9)17-18-19(12)7-8-4-5-10(15)11(16)6-8/h1-6H,7H2.
What are the key properties of 4-bromo-1-[(4-chloro-3-fluorophenyl)methyl]benzotriazole?
4-bromo-1-[(4-chloro-3-fluorophenyl)methyl]benzotriazole has a molecular weight of 340.58 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(4-chloro-3-fluorophenyl)methyl]benzotriazole is sourced from PubChem (CID 155519900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).