3-[1-(4-fluorophenyl)ethyl]benzotriazole-5-carboxylic acid

C15H12FN3O2 — CID 82769849

IUPAC3-[1-(4-fluorophenyl)ethyl]benzotriazole-5-carboxylic acid
SMILESCC(c1ccc(F)cc1)n1nnc2ccc(C(=O)O)cc21
InChIInChI=1S/C15H12FN3O2/c1-9(10-2-5-12(16)6-3-10)19-14-8-11(15(20)21)4-7-13(14)17-18-19/h2-9H,1H3,(H,20,21)
InChIKeyAHDBAAJBXIJVHR-UHFFFAOYSA-N
MW285.28 g/mol
LogP2.88
Rot. Bonds3

About 3-[1-(4-fluorophenyl)ethyl]benzotriazole-5-carboxylic acid

3-[1-(4-fluorophenyl)ethyl]benzotriazole-5-carboxylic acid (PubChem CID 82769849) has the molecular formula C15H12FN3O2 and a molecular weight of 285.28 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)ethyl]benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)ethyl]benzotriazole-5-carboxylic acid
PubChem CID82769849
Molecular FormulaC15H12FN3O2
Molecular Weight285.28 g/mol
Exact Mass285.09
IUPAC Name3-[1-(4-fluorophenyl)ethyl]benzotriazole-5-carboxylic acid
SMILESCC(c1ccc(F)cc1)n1nnc2ccc(C(=O)O)cc21
InChIInChI=1S/C15H12FN3O2/c1-9(10-2-5-12(16)6-3-10)19-14-8-11(15(20)21)4-7-13(14)17-18-19/h2-9H,1H3,(H,20,21)
InChIKeyAHDBAAJBXIJVHR-UHFFFAOYSA-N
XLogP2.88
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)ethyl]benzotriazole-5-carboxylic acid?
The IUPAC name of 3-[1-(4-fluorophenyl)ethyl]benzotriazole-5-carboxylic acid (CID 82769849) is 3-[1-(4-fluorophenyl)ethyl]benzotriazole-5-carboxylic acid.
What is the SMILES notation for 3-[1-(4-fluorophenyl)ethyl]benzotriazole-5-carboxylic acid?
The canonical SMILES for 3-[1-(4-fluorophenyl)ethyl]benzotriazole-5-carboxylic acid is CC(c1ccc(F)cc1)n1nnc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-[1-(4-fluorophenyl)ethyl]benzotriazole-5-carboxylic acid?
The InChIKey is AHDBAAJBXIJVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2/c1-9(10-2-5-12(16)6-3-10)19-14-8-11(15(20)21)4-7-13(14)17-18-19/h2-9H,1H3,(H,20,21).
What are the key properties of 3-[1-(4-fluorophenyl)ethyl]benzotriazole-5-carboxylic acid?
3-[1-(4-fluorophenyl)ethyl]benzotriazole-5-carboxylic acid has a molecular weight of 285.28 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)ethyl]benzotriazole-5-carboxylic acid is sourced from PubChem (CID 82769849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).