1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid

C13H6Cl2FN3O2 — CID 83078777

IUPAC1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1nnn2-c1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C13H6Cl2FN3O2/c14-8-4-6(16)5-9(15)12(8)19-10-3-1-2-7(13(20)21)11(10)17-18-19/h1-5H,(H,20,21)
InChIKeySTTFEUFSMZBUSL-UHFFFAOYSA-N
MW326.11 g/mol
LogP3.56
Rot. Bonds2

About 1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid

1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid (PubChem CID 83078777) has the molecular formula C13H6Cl2FN3O2 and a molecular weight of 326.11 g/mol. Its IUPAC name is 1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid
PubChem CID83078777
Molecular FormulaC13H6Cl2FN3O2
Molecular Weight326.11 g/mol
Exact Mass324.98
IUPAC Name1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1nnn2-c1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C13H6Cl2FN3O2/c14-8-4-6(16)5-9(15)12(8)19-10-3-1-2-7(13(20)21)11(10)17-18-19/h1-5H,(H,20,21)
InChIKeySTTFEUFSMZBUSL-UHFFFAOYSA-N
XLogP3.56
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-difluorophenyl)benzotriazole-4-carboxylic acid
CID 115541689
1-(3,4,5-trifluorophenyl)benzotriazole-4-carboxylic acid
CID 115541874
1-chlorobenzotriazole-4-carboxylic acid
CID 19818323
1-(2-chloro-5-methoxyphenyl)benzotriazole-4-carboxylic acid
CID 115541813
1-(4-methylsulfanylphenyl)benzotriazole-4-carboxylic acid
CID 115541691
1-hydroxybenzotriazole-4-carboxylic acid
CID 22610969
1-(2-methylsulfanylphenyl)benzotriazole-4-carboxylic acid
CID 107645083
1-[(3-fluorophenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541625
1-(4-bromo-3-methylphenyl)benzotriazole-4-carboxylic acid
CID 115541690
2-(benzotriazol-1-yl)benzene-1,3-dicarboxylic acid
CID 67391160
1-(4-bromo-2-ethylphenyl)benzotriazole-4-carboxylic acid
CID 115541988
1-(3-bromo-4-methoxyphenyl)benzotriazole-4-carboxylic acid
CID 115541947

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid?
The IUPAC name of 1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid (CID 83078777) is 1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid is O=C(O)c1cccc2c1nnn2-c1c(Cl)cc(F)cc1Cl.
What is the InChIKey of 1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid?
The InChIKey is STTFEUFSMZBUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2FN3O2/c14-8-4-6(16)5-9(15)12(8)19-10-3-1-2-7(13(20)21)11(10)17-18-19/h1-5H,(H,20,21).
What are the key properties of 1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid?
1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid has a molecular weight of 326.11 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 83078777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).