3-(2-chloro-6-methylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid

C14H10ClF3N2O3 — CID 167198317

IUPAC3-(2-chloro-6-methylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid
SMILESCc1cccc(Cl)c1Oc1nnc(C(F)(F)F)c(C)c1C(=O)O
InChIInChI=1S/C14H10ClF3N2O3/c1-6-4-3-5-8(15)10(6)23-12-9(13(21)22)7(2)11(19-20-12)14(16,17)18/h3-5H,1-2H3,(H,21,22)
InChIKeyIYPHLQPRMPOVBV-UHFFFAOYSA-N
MW346.69 g/mol
LogP4.26
Rot. Bonds3

About 3-(2-chloro-6-methylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid

3-(2-chloro-6-methylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid (PubChem CID 167198317) has the molecular formula C14H10ClF3N2O3 and a molecular weight of 346.69 g/mol. Its IUPAC name is 3-(2-chloro-6-methylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-chloro-6-methylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid
PubChem CID167198317
Molecular FormulaC14H10ClF3N2O3
Molecular Weight346.69 g/mol
Exact Mass346.03
IUPAC Name3-(2-chloro-6-methylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid
SMILESCc1cccc(Cl)c1Oc1nnc(C(F)(F)F)c(C)c1C(=O)O
InChIInChI=1S/C14H10ClF3N2O3/c1-6-4-3-5-8(15)10(6)23-12-9(13(21)22)7(2)11(19-20-12)14(16,17)18/h3-5H,1-2H3,(H,21,22)
InChIKeyIYPHLQPRMPOVBV-UHFFFAOYSA-N
XLogP4.26
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.69
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-3-[2-methyl-4-(trifluoromethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxylic acid
CID 167198499
methyl 3-(2,4-dimethylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate
CID 167198085
(2-chloro-6-methylphenyl) hydrogen carbonate
CID 155766617
ethyl 5-chloro-2-(trifluoromethyl)quinoline-3-carboxylate
CID 169224634
3-(4-chloro-2-fluorophenoxy)-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198307
3-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
CID 114450092
3-(5-chloro-2-methoxyphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198145
3-methyl-2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 61395439
3-(3-fluoro-2,4-dimethylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197632
methyl 3-(4-cyano-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate
CID 170556634
3-(3-chloro-2-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxylic acid
CID 162357721
2,6-dichlorobenzoic acid;2,2,2-trifluoroacetic acid
CID 68862706

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-methylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid?
The IUPAC name of 3-(2-chloro-6-methylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid (CID 167198317) is 3-(2-chloro-6-methylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid.
What is the SMILES notation for 3-(2-chloro-6-methylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid?
The canonical SMILES for 3-(2-chloro-6-methylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid is Cc1cccc(Cl)c1Oc1nnc(C(F)(F)F)c(C)c1C(=O)O.
What is the InChIKey of 3-(2-chloro-6-methylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid?
The InChIKey is IYPHLQPRMPOVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2O3/c1-6-4-3-5-8(15)10(6)23-12-9(13(21)22)7(2)11(19-20-12)14(16,17)18/h3-5H,1-2H3,(H,21,22).
What are the key properties of 3-(2-chloro-6-methylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid?
3-(2-chloro-6-methylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid has a molecular weight of 346.69 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-methylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylic acid is sourced from PubChem (CID 167198317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).