5-methyl-3-[2-methyl-4-(trifluoromethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxylic acid

C15H10F6N2O4 — CID 167198499

IUPAC5-methyl-3-[2-methyl-4-(trifluoromethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxylic acid
SMILESCc1cc(OC(F)(F)F)ccc1Oc1nnc(C(F)(F)F)c(C)c1C(=O)O
InChIInChI=1S/C15H10F6N2O4/c1-6-5-8(27-15(19,20)21)3-4-9(6)26-12-10(13(24)25)7(2)11(22-23-12)14(16,17)18/h3-5H,1-2H3,(H,24,25)
InChIKeyMIGOTXVDYWYGSQ-UHFFFAOYSA-N
MW396.24 g/mol
LogP4.50
Rot. Bonds4

About 5-methyl-3-[2-methyl-4-(trifluoromethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxylic acid

5-methyl-3-[2-methyl-4-(trifluoromethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxylic acid (PubChem CID 167198499) has the molecular formula C15H10F6N2O4 and a molecular weight of 396.24 g/mol. Its IUPAC name is 5-methyl-3-[2-methyl-4-(trifluoromethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-[2-methyl-4-(trifluoromethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxylic acid
PubChem CID167198499
Molecular FormulaC15H10F6N2O4
Molecular Weight396.24 g/mol
Exact Mass396.05
IUPAC Name5-methyl-3-[2-methyl-4-(trifluoromethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxylic acid
SMILESCc1cc(OC(F)(F)F)ccc1Oc1nnc(C(F)(F)F)c(C)c1C(=O)O
InChIInChI=1S/C15H10F6N2O4/c1-6-5-8(27-15(19,20)21)3-4-9(6)26-12-10(13(24)25)7(2)11(22-23-12)14(16,17)18/h3-5H,1-2H3,(H,24,25)
InChIKeyMIGOTXVDYWYGSQ-UHFFFAOYSA-N
XLogP4.50
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[2-methyl-4-(trifluoromethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxylic acid?
The IUPAC name of 5-methyl-3-[2-methyl-4-(trifluoromethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxylic acid (CID 167198499) is 5-methyl-3-[2-methyl-4-(trifluoromethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxylic acid.
What is the SMILES notation for 5-methyl-3-[2-methyl-4-(trifluoromethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxylic acid?
The canonical SMILES for 5-methyl-3-[2-methyl-4-(trifluoromethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxylic acid is Cc1cc(OC(F)(F)F)ccc1Oc1nnc(C(F)(F)F)c(C)c1C(=O)O.
What is the InChIKey of 5-methyl-3-[2-methyl-4-(trifluoromethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxylic acid?
The InChIKey is MIGOTXVDYWYGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F6N2O4/c1-6-5-8(27-15(19,20)21)3-4-9(6)26-12-10(13(24)25)7(2)11(22-23-12)14(16,17)18/h3-5H,1-2H3,(H,24,25).
What are the key properties of 5-methyl-3-[2-methyl-4-(trifluoromethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxylic acid?
5-methyl-3-[2-methyl-4-(trifluoromethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxylic acid has a molecular weight of 396.24 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[2-methyl-4-(trifluoromethoxy)phenoxy]-6-(trifluoromethyl)pyridazine-4-carboxylic acid is sourced from PubChem (CID 167198499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).