1-(5-bromo-4-fluoro-2-methylphenyl)benzotriazole-5-carboxylic acid

C14H9BrFN3O2 — CID 107592835

IUPAC1-(5-bromo-4-fluoro-2-methylphenyl)benzotriazole-5-carboxylic acid
SMILESCc1cc(F)c(Br)cc1-n1nnc2cc(C(=O)O)ccc21
InChIInChI=1S/C14H9BrFN3O2/c1-7-4-10(16)9(15)6-13(7)19-12-3-2-8(14(20)21)5-11(12)17-18-19/h2-6H,1H3,(H,20,21)
InChIKeyWDRRLNQKBCOBRI-UHFFFAOYSA-N
MW350.15 g/mol
LogP3.33
Rot. Bonds2

About 1-(5-bromo-4-fluoro-2-methylphenyl)benzotriazole-5-carboxylic acid

1-(5-bromo-4-fluoro-2-methylphenyl)benzotriazole-5-carboxylic acid (PubChem CID 107592835) has the molecular formula C14H9BrFN3O2 and a molecular weight of 350.15 g/mol. Its IUPAC name is 1-(5-bromo-4-fluoro-2-methylphenyl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-4-fluoro-2-methylphenyl)benzotriazole-5-carboxylic acid
PubChem CID107592835
Molecular FormulaC14H9BrFN3O2
Molecular Weight350.15 g/mol
Exact Mass348.99
IUPAC Name1-(5-bromo-4-fluoro-2-methylphenyl)benzotriazole-5-carboxylic acid
SMILESCc1cc(F)c(Br)cc1-n1nnc2cc(C(=O)O)ccc21
InChIInChI=1S/C14H9BrFN3O2/c1-7-4-10(16)9(15)6-13(7)19-12-3-2-8(14(20)21)5-11(12)17-18-19/h2-6H,1H3,(H,20,21)
InChIKeyWDRRLNQKBCOBRI-UHFFFAOYSA-N
XLogP3.33
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.15
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluoro-4-methylphenyl)benzotriazole-5-carboxylic acid
CID 29077192
1-(3-bromo-2-methylphenyl)benzotriazole-5-carboxylic acid
CID 107636448
1-(2,5-dibromophenyl)benzotriazole-5-carboxylic acid
CID 63527676
1-(2-bromo-6-fluorophenyl)benzotriazole-5-carboxylic acid
CID 107600858
1-(4-bromo-2,3-dichlorophenyl)benzotriazole-5-carboxylic acid
CID 107791128
3-fluoro-4-(5-methoxybenzotriazol-1-yl)benzoic acid
CID 169099382
1-(3-bromo-5-methylphenyl)benzotriazole-5-carboxylic acid
CID 107584130
1-(2-bromo-4-cyanophenyl)benzotriazole-5-carboxylic acid
CID 107791132
3-(2-bromo-3-methylphenyl)benzotriazole-5-carboxylic acid
CID 82783804
3-(2,4,5-trifluorophenyl)benzotriazole-5-carboxylic acid
CID 82769382
3-(2,3,5-trifluorophenyl)benzotriazole-5-carboxylic acid
CID 82769520
3-(2-bromo-5-chlorophenyl)benzotriazole-5-carboxylic acid
CID 82784559

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-fluoro-2-methylphenyl)benzotriazole-5-carboxylic acid?
The IUPAC name of 1-(5-bromo-4-fluoro-2-methylphenyl)benzotriazole-5-carboxylic acid (CID 107592835) is 1-(5-bromo-4-fluoro-2-methylphenyl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-4-fluoro-2-methylphenyl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 1-(5-bromo-4-fluoro-2-methylphenyl)benzotriazole-5-carboxylic acid is Cc1cc(F)c(Br)cc1-n1nnc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(5-bromo-4-fluoro-2-methylphenyl)benzotriazole-5-carboxylic acid?
The InChIKey is WDRRLNQKBCOBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFN3O2/c1-7-4-10(16)9(15)6-13(7)19-12-3-2-8(14(20)21)5-11(12)17-18-19/h2-6H,1H3,(H,20,21).
What are the key properties of 1-(5-bromo-4-fluoro-2-methylphenyl)benzotriazole-5-carboxylic acid?
1-(5-bromo-4-fluoro-2-methylphenyl)benzotriazole-5-carboxylic acid has a molecular weight of 350.15 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-fluoro-2-methylphenyl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 107592835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).