1-(2-bromo-6-fluorophenyl)benzotriazole-5-carboxylic acid

C13H7BrFN3O2 — CID 107600858

IUPAC1-(2-bromo-6-fluorophenyl)benzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nnn2-c1c(F)cccc1Br
InChIInChI=1S/C13H7BrFN3O2/c14-8-2-1-3-9(15)12(8)18-11-5-4-7(13(19)20)6-10(11)16-17-18/h1-6H,(H,19,20)
InChIKeyLDAXMLJTQJWIPO-UHFFFAOYSA-N
MW336.12 g/mol
LogP3.02
Rot. Bonds2

About 1-(2-bromo-6-fluorophenyl)benzotriazole-5-carboxylic acid

1-(2-bromo-6-fluorophenyl)benzotriazole-5-carboxylic acid (PubChem CID 107600858) has the molecular formula C13H7BrFN3O2 and a molecular weight of 336.12 g/mol. Its IUPAC name is 1-(2-bromo-6-fluorophenyl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-6-fluorophenyl)benzotriazole-5-carboxylic acid
PubChem CID107600858
Molecular FormulaC13H7BrFN3O2
Molecular Weight336.12 g/mol
Exact Mass334.97
IUPAC Name1-(2-bromo-6-fluorophenyl)benzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nnn2-c1c(F)cccc1Br
InChIInChI=1S/C13H7BrFN3O2/c14-8-2-1-3-9(15)12(8)18-11-5-4-7(13(19)20)6-10(11)16-17-18/h1-6H,(H,19,20)
InChIKeyLDAXMLJTQJWIPO-UHFFFAOYSA-N
XLogP3.02
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.12
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-2-methylphenyl)benzotriazole-5-carboxylic acid
CID 107636448
1-(5-bromo-4-fluoro-2-methylphenyl)benzotriazole-5-carboxylic acid
CID 107592835
1-(2,5-dibromophenyl)benzotriazole-5-carboxylic acid
CID 63527676
1-(4-bromo-2,3-dichlorophenyl)benzotriazole-5-carboxylic acid
CID 107791128
1-(2-fluoro-4-methylphenyl)benzotriazole-5-carboxylic acid
CID 29077192
1-(3-bromo-5-methylphenyl)benzotriazole-5-carboxylic acid
CID 107584130
1-(3-methoxyphenyl)benzotriazole-5-carboxylic acid
CID 29077186
1-(2-bromo-4-cyanophenyl)benzotriazole-5-carboxylic acid
CID 107791132
3-fluoro-4-(5-methoxybenzotriazol-1-yl)benzoic acid
CID 169099382
3-(2,4,5-trifluorophenyl)benzotriazole-5-carboxylic acid
CID 82769382
1-cyclopropylbenzotriazole-5-carboxylic acid
CID 10465474
3-(benzotriazol-1-yl)benzoic acid
CID 63942082

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-fluorophenyl)benzotriazole-5-carboxylic acid?
The IUPAC name of 1-(2-bromo-6-fluorophenyl)benzotriazole-5-carboxylic acid (CID 107600858) is 1-(2-bromo-6-fluorophenyl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-6-fluorophenyl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 1-(2-bromo-6-fluorophenyl)benzotriazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nnn2-c1c(F)cccc1Br.
What is the InChIKey of 1-(2-bromo-6-fluorophenyl)benzotriazole-5-carboxylic acid?
The InChIKey is LDAXMLJTQJWIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrFN3O2/c14-8-2-1-3-9(15)12(8)18-11-5-4-7(13(19)20)6-10(11)16-17-18/h1-6H,(H,19,20).
What are the key properties of 1-(2-bromo-6-fluorophenyl)benzotriazole-5-carboxylic acid?
1-(2-bromo-6-fluorophenyl)benzotriazole-5-carboxylic acid has a molecular weight of 336.12 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-fluorophenyl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 107600858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).