methyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate

C14H9ClF4N2O3 — CID 145267095

IUPACmethyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate
SMILESCOC(=O)c1cc(-c2nn(C)c(C(F)(F)F)cc2=O)c(F)cc1Cl
InChIInChI=1S/C14H9ClF4N2O3/c1-21-11(14(17,18)19)5-10(22)12(20-21)7-3-6(13(23)24-2)8(15)4-9(7)16/h3-5H,1-2H3
InChIKeyVTOBTNZYPOHJQI-UHFFFAOYSA-N
MW364.68 g/mol
LogP3.05
Rot. Bonds2

About methyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate

methyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate (PubChem CID 145267095) has the molecular formula C14H9ClF4N2O3 and a molecular weight of 364.68 g/mol. Its IUPAC name is methyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate
PubChem CID145267095
Molecular FormulaC14H9ClF4N2O3
Molecular Weight364.68 g/mol
Exact Mass364.02
IUPAC Namemethyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate
SMILESCOC(=O)c1cc(-c2nn(C)c(C(F)(F)F)cc2=O)c(F)cc1Cl
InChIInChI=1S/C14H9ClF4N2O3/c1-21-11(14(17,18)19)5-10(22)12(20-21)7-3-6(13(23)24-2)8(15)4-9(7)16/h3-5H,1-2H3
InChIKeyVTOBTNZYPOHJQI-UHFFFAOYSA-N
XLogP3.05
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.68
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate?
The IUPAC name of methyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate (CID 145267095) is methyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate?
The canonical SMILES for methyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate is COC(=O)c1cc(-c2nn(C)c(C(F)(F)F)cc2=O)c(F)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate?
The InChIKey is VTOBTNZYPOHJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF4N2O3/c1-21-11(14(17,18)19)5-10(22)12(20-21)7-3-6(13(23)24-2)8(15)4-9(7)16/h3-5H,1-2H3.
What are the key properties of methyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate?
methyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate has a molecular weight of 364.68 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate is sourced from PubChem (CID 145267095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).