2-methyl-6-(2,3,5,6-tetrafluoro-4-phenylphenyl)benzotriazole-4-carboxylic acid

C20H11F4N3O2 — CID 85468975

IUPAC2-methyl-6-(2,3,5,6-tetrafluoro-4-phenylphenyl)benzotriazole-4-carboxylic acid
SMILESCn1nc2cc(-c3c(F)c(F)c(-c4ccccc4)c(F)c3F)cc(C(=O)O)c2n1
InChIInChI=1S/C20H11F4N3O2/c1-27-25-12-8-10(7-11(20(28)29)19(12)26-27)14-17(23)15(21)13(16(22)18(14)24)9-5-3-2-4-6-9/h2-8H,1H3,(H,28,29)
InChIKeyAGPUYFMACXDOSL-UHFFFAOYSA-N
MW401.32 g/mol
LogP4.56
Rot. Bonds3

About 2-methyl-6-(2,3,5,6-tetrafluoro-4-phenylphenyl)benzotriazole-4-carboxylic acid

2-methyl-6-(2,3,5,6-tetrafluoro-4-phenylphenyl)benzotriazole-4-carboxylic acid (PubChem CID 85468975) has the molecular formula C20H11F4N3O2 and a molecular weight of 401.32 g/mol. Its IUPAC name is 2-methyl-6-(2,3,5,6-tetrafluoro-4-phenylphenyl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-6-(2,3,5,6-tetrafluoro-4-phenylphenyl)benzotriazole-4-carboxylic acid
PubChem CID85468975
Molecular FormulaC20H11F4N3O2
Molecular Weight401.32 g/mol
Exact Mass401.08
IUPAC Name2-methyl-6-(2,3,5,6-tetrafluoro-4-phenylphenyl)benzotriazole-4-carboxylic acid
SMILESCn1nc2cc(-c3c(F)c(F)c(-c4ccccc4)c(F)c3F)cc(C(=O)O)c2n1
InChIInChI=1S/C20H11F4N3O2/c1-27-25-12-8-10(7-11(20(28)29)19(12)26-27)14-17(23)15(21)13(16(22)18(14)24)9-5-3-2-4-6-9/h2-8H,1H3,(H,28,29)
InChIKeyAGPUYFMACXDOSL-UHFFFAOYSA-N
XLogP4.56
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2,3,5,6-tetrafluoro-4-phenylphenyl)benzotriazole-4-carboxylic acid?
The IUPAC name of 2-methyl-6-(2,3,5,6-tetrafluoro-4-phenylphenyl)benzotriazole-4-carboxylic acid (CID 85468975) is 2-methyl-6-(2,3,5,6-tetrafluoro-4-phenylphenyl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-6-(2,3,5,6-tetrafluoro-4-phenylphenyl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-6-(2,3,5,6-tetrafluoro-4-phenylphenyl)benzotriazole-4-carboxylic acid is Cn1nc2cc(-c3c(F)c(F)c(-c4ccccc4)c(F)c3F)cc(C(=O)O)c2n1.
What is the InChIKey of 2-methyl-6-(2,3,5,6-tetrafluoro-4-phenylphenyl)benzotriazole-4-carboxylic acid?
The InChIKey is AGPUYFMACXDOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F4N3O2/c1-27-25-12-8-10(7-11(20(28)29)19(12)26-27)14-17(23)15(21)13(16(22)18(14)24)9-5-3-2-4-6-9/h2-8H,1H3,(H,28,29).
What are the key properties of 2-methyl-6-(2,3,5,6-tetrafluoro-4-phenylphenyl)benzotriazole-4-carboxylic acid?
2-methyl-6-(2,3,5,6-tetrafluoro-4-phenylphenyl)benzotriazole-4-carboxylic acid has a molecular weight of 401.32 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2,3,5,6-tetrafluoro-4-phenylphenyl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 85468975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).