3-(2-fluoro-4-methylphenyl)benzotriazole-4-carboxylic acid

C14H10FN3O2 — CID 115931800

IUPAC3-(2-fluoro-4-methylphenyl)benzotriazole-4-carboxylic acid
SMILESCc1ccc(-n2nnc3cccc(C(=O)O)c32)c(F)c1
InChIInChI=1S/C14H10FN3O2/c1-8-5-6-12(10(15)7-8)18-13-9(14(19)20)3-2-4-11(13)16-17-18/h2-7H,1H3,(H,19,20)
InChIKeyRMCTYJCRSNXHSS-UHFFFAOYSA-N
MW271.25 g/mol
LogP2.57
Rot. Bonds2

About 3-(2-fluoro-4-methylphenyl)benzotriazole-4-carboxylic acid

3-(2-fluoro-4-methylphenyl)benzotriazole-4-carboxylic acid (PubChem CID 115931800) has the molecular formula C14H10FN3O2 and a molecular weight of 271.25 g/mol. Its IUPAC name is 3-(2-fluoro-4-methylphenyl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-fluoro-4-methylphenyl)benzotriazole-4-carboxylic acid
PubChem CID115931800
Molecular FormulaC14H10FN3O2
Molecular Weight271.25 g/mol
Exact Mass271.08
IUPAC Name3-(2-fluoro-4-methylphenyl)benzotriazole-4-carboxylic acid
SMILESCc1ccc(-n2nnc3cccc(C(=O)O)c32)c(F)c1
InChIInChI=1S/C14H10FN3O2/c1-8-5-6-12(10(15)7-8)18-13-9(14(19)20)3-2-4-11(13)16-17-18/h2-7H,1H3,(H,19,20)
InChIKeyRMCTYJCRSNXHSS-UHFFFAOYSA-N
XLogP2.57
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-cyano-4-fluorophenyl)benzotriazole-4-carboxylic acid
CID 115932061
3-(2-chloro-4-iodophenyl)benzotriazole-4-carboxylic acid
CID 107607012
1-(2-fluoro-4-methylphenyl)benzotriazole-5-carboxylic acid
CID 29077192
3-(3-bromo-5-methylphenyl)benzotriazole-4-carboxylic acid
CID 107584129
3-(5-cyano-2-methylphenyl)benzotriazole-4-carboxylic acid
CID 115931950
3-(2-bromo-4-cyanophenyl)benzotriazole-4-carboxylic acid
CID 107791129
3-(4-bromophenyl)benzotriazole-4-carboxylic acid
CID 112576593
3-(2,4-dimethylphenyl)benzimidazole-4-carboxylic acid
CID 115932632
3-propylbenzotriazole-4-carboxylic acid
CID 112576582
3-(2,2-dimethylcyclopropyl)benzotriazole-4-carboxylic acid
CID 112576687
3-[(2-ethylphenyl)methyl]benzotriazole-4-carboxylic acid
CID 115932004
3-(2-chloro-4-fluorophenyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115932773

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methylphenyl)benzotriazole-4-carboxylic acid?
The IUPAC name of 3-(2-fluoro-4-methylphenyl)benzotriazole-4-carboxylic acid (CID 115931800) is 3-(2-fluoro-4-methylphenyl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-(2-fluoro-4-methylphenyl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-(2-fluoro-4-methylphenyl)benzotriazole-4-carboxylic acid is Cc1ccc(-n2nnc3cccc(C(=O)O)c32)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methylphenyl)benzotriazole-4-carboxylic acid?
The InChIKey is RMCTYJCRSNXHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O2/c1-8-5-6-12(10(15)7-8)18-13-9(14(19)20)3-2-4-11(13)16-17-18/h2-7H,1H3,(H,19,20).
What are the key properties of 3-(2-fluoro-4-methylphenyl)benzotriazole-4-carboxylic acid?
3-(2-fluoro-4-methylphenyl)benzotriazole-4-carboxylic acid has a molecular weight of 271.25 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methylphenyl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 115931800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).