2-methyl-6-(2,3,6-trifluoro-4-phenyl-5-phosphanylphenyl)benzotriazole-4-carboxylic acid

C20H13F3N3O2P — CID 166863782

IUPAC2-methyl-6-(2,3,6-trifluoro-4-phenyl-5-phosphanylphenyl)benzotriazole-4-carboxylic acid
SMILESCn1nc2cc(-c3c(F)c(F)c(-c4ccccc4)c(P)c3F)cc(C(=O)O)c2n1
InChIInChI=1S/C20H13F3N3O2P/c1-26-24-12-8-10(7-11(20(27)28)18(12)25-26)13-15(21)16(22)14(19(29)17(13)23)9-5-3-2-4-6-9/h2-8H,29H2,1H3,(H,27,28)
InChIKeyKKASAXUAKJTGJH-UHFFFAOYSA-N
MW415.31 g/mol
LogP3.92
Rot. Bonds3

About 2-methyl-6-(2,3,6-trifluoro-4-phenyl-5-phosphanylphenyl)benzotriazole-4-carboxylic acid

2-methyl-6-(2,3,6-trifluoro-4-phenyl-5-phosphanylphenyl)benzotriazole-4-carboxylic acid (PubChem CID 166863782) has the molecular formula C20H13F3N3O2P and a molecular weight of 415.31 g/mol. Its IUPAC name is 2-methyl-6-(2,3,6-trifluoro-4-phenyl-5-phosphanylphenyl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-6-(2,3,6-trifluoro-4-phenyl-5-phosphanylphenyl)benzotriazole-4-carboxylic acid
PubChem CID166863782
Molecular FormulaC20H13F3N3O2P
Molecular Weight415.31 g/mol
Exact Mass415.07
IUPAC Name2-methyl-6-(2,3,6-trifluoro-4-phenyl-5-phosphanylphenyl)benzotriazole-4-carboxylic acid
SMILESCn1nc2cc(-c3c(F)c(F)c(-c4ccccc4)c(P)c3F)cc(C(=O)O)c2n1
InChIInChI=1S/C20H13F3N3O2P/c1-26-24-12-8-10(7-11(20(27)28)18(12)25-26)13-15(21)16(22)14(19(29)17(13)23)9-5-3-2-4-6-9/h2-8H,29H2,1H3,(H,27,28)
InChIKeyKKASAXUAKJTGJH-UHFFFAOYSA-N
XLogP3.92
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.31
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-6-(2,3,6-trifluoro-4-phenyl-5-phosphanylphenyl)benzotriazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2,3,6-trifluoro-4-phenyl-5-phosphanylphenyl)benzotriazole-4-carboxylic acid?
The IUPAC name of 2-methyl-6-(2,3,6-trifluoro-4-phenyl-5-phosphanylphenyl)benzotriazole-4-carboxylic acid (CID 166863782) is 2-methyl-6-(2,3,6-trifluoro-4-phenyl-5-phosphanylphenyl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-6-(2,3,6-trifluoro-4-phenyl-5-phosphanylphenyl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-6-(2,3,6-trifluoro-4-phenyl-5-phosphanylphenyl)benzotriazole-4-carboxylic acid is Cn1nc2cc(-c3c(F)c(F)c(-c4ccccc4)c(P)c3F)cc(C(=O)O)c2n1.
What is the InChIKey of 2-methyl-6-(2,3,6-trifluoro-4-phenyl-5-phosphanylphenyl)benzotriazole-4-carboxylic acid?
The InChIKey is KKASAXUAKJTGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N3O2P/c1-26-24-12-8-10(7-11(20(27)28)18(12)25-26)13-15(21)16(22)14(19(29)17(13)23)9-5-3-2-4-6-9/h2-8H,29H2,1H3,(H,27,28).
What are the key properties of 2-methyl-6-(2,3,6-trifluoro-4-phenyl-5-phosphanylphenyl)benzotriazole-4-carboxylic acid?
2-methyl-6-(2,3,6-trifluoro-4-phenyl-5-phosphanylphenyl)benzotriazole-4-carboxylic acid has a molecular weight of 415.31 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2,3,6-trifluoro-4-phenyl-5-phosphanylphenyl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 166863782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).