2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]oxybenzoic acid

C13H9F3N2O3 — CID 107672519

IUPAC2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]oxybenzoic acid
SMILESCc1cc(Oc2ccc(C(F)(F)F)nn2)ccc1C(=O)O
InChIInChI=1S/C13H9F3N2O3/c1-7-6-8(2-3-9(7)12(19)20)21-11-5-4-10(17-18-11)13(14,15)16/h2-6H,1H3,(H,19,20)
InChIKeyTUMFJFAPJWCFIG-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.29
Rot. Bonds3

About 2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]oxybenzoic acid

2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]oxybenzoic acid (PubChem CID 107672519) has the molecular formula C13H9F3N2O3 and a molecular weight of 298.22 g/mol. Its IUPAC name is 2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]oxybenzoic acid.

Molecular Properties

Compound Name2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]oxybenzoic acid
PubChem CID107672519
Molecular FormulaC13H9F3N2O3
Molecular Weight298.22 g/mol
Exact Mass298.06
IUPAC Name2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]oxybenzoic acid
SMILESCc1cc(Oc2ccc(C(F)(F)F)nn2)ccc1C(=O)O
InChIInChI=1S/C13H9F3N2O3/c1-7-6-8(2-3-9(7)12(19)20)21-11-5-4-10(17-18-11)13(14,15)16/h2-6H,1H3,(H,19,20)
InChIKeyTUMFJFAPJWCFIG-UHFFFAOYSA-N
XLogP3.29
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]oxybenzoic 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-4-[6-(trifluoromethyl)pyridazin-3-yl]oxybenzoic acid?
The IUPAC name of 2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]oxybenzoic acid (CID 107672519) is 2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]oxybenzoic acid.
What is the SMILES notation for 2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]oxybenzoic acid?
The canonical SMILES for 2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]oxybenzoic acid is Cc1cc(Oc2ccc(C(F)(F)F)nn2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]oxybenzoic acid?
The InChIKey is TUMFJFAPJWCFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O3/c1-7-6-8(2-3-9(7)12(19)20)21-11-5-4-10(17-18-11)13(14,15)16/h2-6H,1H3,(H,19,20).
What are the key properties of 2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]oxybenzoic acid?
2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]oxybenzoic acid has a molecular weight of 298.22 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[6-(trifluoromethyl)pyridazin-3-yl]oxybenzoic acid is sourced from PubChem (CID 107672519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).