2-[[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid

C21H11Cl2F6N3O2 — CID 54321884

IUPAC2-[[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1C(/N=N/c1c(Cl)cc(C(F)(F)F)cc1Cl)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H11Cl2F6N3O2/c22-14-8-12(21(27,28)29)9-15(23)18(14)32-31-16(17-13(19(33)34)5-2-6-30-17)10-3-1-4-11(7-10)20(24,25)26/h1-9,16H,(H,33,34)/b32-31+
InChIKeySSFUMYZQDXYUQK-QNEJGDQOSA-N
MW522.23 g/mol
LogP8.00
Rot. Bonds5

About 2-[[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid

2-[[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid (PubChem CID 54321884) has the molecular formula C21H11Cl2F6N3O2 and a molecular weight of 522.23 g/mol. Its IUPAC name is 2-[[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid
PubChem CID54321884
Molecular FormulaC21H11Cl2F6N3O2
Molecular Weight522.23 g/mol
Exact Mass521.01
IUPAC Name2-[[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1C(/N=N/c1c(Cl)cc(C(F)(F)F)cc1Cl)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H11Cl2F6N3O2/c22-14-8-12(21(27,28)29)9-15(23)18(14)32-31-16(17-13(19(33)34)5-2-6-30-17)10-3-1-4-11(7-10)20(24,25)26/h1-9,16H,(H,33,34)/b32-31+
InChIKeySSFUMYZQDXYUQK-QNEJGDQOSA-N
XLogP8.00
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.23
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-[[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-[3-(trifluoromethyl)phenyl]methyl]pyridine-3-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-[[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid (CID 54321884) is 2-[[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1C(/N=N/c1c(Cl)cc(C(F)(F)F)cc1Cl)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid?
The InChIKey is SSFUMYZQDXYUQK-QNEJGDQOSA-N. The full InChI is InChI=1S/C21H11Cl2F6N3O2/c22-14-8-12(21(27,28)29)9-15(23)18(14)32-31-16(17-13(19(33)34)5-2-6-30-17)10-3-1-4-11(7-10)20(24,25)26/h1-9,16H,(H,33,34)/b32-31+.
What are the key properties of 2-[[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid?
2-[[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid has a molecular weight of 522.23 g/mol, XLogP of 8.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 54321884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).