3-(4-methoxy-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylic acid

C14H11F3N2O4 — CID 167199374

IUPAC3-(4-methoxy-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylic acid
SMILESCOc1ccc(Oc2nnc(C(F)(F)F)cc2C(=O)O)c(C)c1
InChIInChI=1S/C14H11F3N2O4/c1-7-5-8(22-2)3-4-10(7)23-12-9(13(20)21)6-11(18-19-12)14(15,16)17/h3-6H,1-2H3,(H,20,21)
InChIKeyMAKKNHLIIHSQFN-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.30
Rot. Bonds4

About 3-(4-methoxy-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylic acid

3-(4-methoxy-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylic acid (PubChem CID 167199374) has the molecular formula C14H11F3N2O4 and a molecular weight of 328.25 g/mol. Its IUPAC name is 3-(4-methoxy-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-methoxy-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylic acid
PubChem CID167199374
Molecular FormulaC14H11F3N2O4
Molecular Weight328.25 g/mol
Exact Mass328.07
IUPAC Name3-(4-methoxy-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylic acid
SMILESCOc1ccc(Oc2nnc(C(F)(F)F)cc2C(=O)O)c(C)c1
InChIInChI=1S/C14H11F3N2O4/c1-7-5-8(22-2)3-4-10(7)23-12-9(13(20)21)6-11(18-19-12)14(15,16)17/h3-6H,1-2H3,(H,20,21)
InChIKeyMAKKNHLIIHSQFN-UHFFFAOYSA-N
XLogP3.30
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-6-(trifluoromethyl)pyridazine-4-carboxylic acid
CID 117127039
5-methyl-3-[2-methyl-4-(trifluoromethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxylic acid
CID 167198499
4-(4-cyano-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-3-carboxylic acid
CID 171071809
2-(4-methoxy-2-methylphenyl)-8-(trifluoromethyl)quinoline-4-carboxylic acid
CID 4041653
3-(4-fluoro-2-methylphenoxy)-N-[4-methyl-3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198299
4-(4-methoxyphenoxy)-2-methylbenzoic acid
CID 22349454
2-bromo-4-(2,4-dimethylphenoxy)benzoic acid
CID 107282422
N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-3-(4-fluoro-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170650029
3-(4-fluoro-2-methylphenoxy)-N-[3-(1H-pyrazol-5-yl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167199266
2,4-dimethoxybenzoic acid
CID 7052
5-methoxy-2-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid
CID 63899578
2,4-dimethoxybenzoic acid
CID 67450326

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylic acid?
The IUPAC name of 3-(4-methoxy-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylic acid (CID 167199374) is 3-(4-methoxy-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylic acid.
What is the SMILES notation for 3-(4-methoxy-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylic acid?
The canonical SMILES for 3-(4-methoxy-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylic acid is COc1ccc(Oc2nnc(C(F)(F)F)cc2C(=O)O)c(C)c1.
What is the InChIKey of 3-(4-methoxy-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylic acid?
The InChIKey is MAKKNHLIIHSQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O4/c1-7-5-8(22-2)3-4-10(7)23-12-9(13(20)21)6-11(18-19-12)14(15,16)17/h3-6H,1-2H3,(H,20,21).
What are the key properties of 3-(4-methoxy-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylic acid?
3-(4-methoxy-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylic acid has a molecular weight of 328.25 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxylic acid is sourced from PubChem (CID 167199374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).