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

C13H7ClF4N2O3 — CID 176895337

IUPACmethyl 2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate
SMILESCOC(=O)c1cc(-n2ncc(C(F)(F)F)cc2=O)c(F)cc1Cl
InChIInChI=1S/C13H7ClF4N2O3/c1-23-12(22)7-3-10(9(15)4-8(7)14)20-11(21)2-6(5-19-20)13(16,17)18/h2-5H,1H3
InChIKeyAHQCIHVUUAUHAE-UHFFFAOYSA-N
MW350.66 g/mol
LogP2.83
Rot. Bonds2

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

methyl 2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate (PubChem CID 176895337) has the molecular formula C13H7ClF4N2O3 and a molecular weight of 350.66 g/mol. Its IUPAC name is methyl 2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate
PubChem CID176895337
Molecular FormulaC13H7ClF4N2O3
Molecular Weight350.66 g/mol
Exact Mass350.01
IUPAC Namemethyl 2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate
SMILESCOC(=O)c1cc(-n2ncc(C(F)(F)F)cc2=O)c(F)cc1Cl
InChIInChI=1S/C13H7ClF4N2O3/c1-23-12(22)7-3-10(9(15)4-8(7)14)20-11(21)2-6(5-19-20)13(16,17)18/h2-5H,1H3
InChIKeyAHQCIHVUUAUHAE-UHFFFAOYSA-N
XLogP2.83
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.66
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]sulfanylpropanoate
CID 22508469
2-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-5-(trifluoromethyl)pyridazin-3-one
CID 139895632
2-(2,4-dichloro-5-methoxyphenyl)-5-(trifluoromethyl)pyridazin-3-one
CID 18345652
2-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-(trifluoromethyl)pyridazin-3-one
CID 18364638
methyl 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoate
CID 18176012
ethyl 2-chloro-5-[2-chloro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate
CID 21270749
methyl 2-fluoro-5-(trifluoromethyl)pyridine-3-carboxylate
CID 118704463
methyl 2-chloro-5-ethynyl-4-fluorobenzoate
CID 86032898
propan-2-yl 2-chloro-5-[2-chloro-5-fluoro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate
CID 21270725
methyl 4-chloro-2-fluoro-5-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 171463797
propan-2-yl 2-chloro-5-[2-chloro-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate
CID 21270698
methyl 2-chloro-4-fluoro-5-hydrazinylbenzoate;hydrochloride
CID 57422994

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate?
The IUPAC name of methyl 2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate (CID 176895337) is methyl 2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate?
The canonical SMILES for methyl 2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate is COC(=O)c1cc(-n2ncc(C(F)(F)F)cc2=O)c(F)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate?
The InChIKey is AHQCIHVUUAUHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF4N2O3/c1-23-12(22)7-3-10(9(15)4-8(7)14)20-11(21)2-6(5-19-20)13(16,17)18/h2-5H,1H3.
What are the key properties of methyl 2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate?
methyl 2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate has a molecular weight of 350.66 g/mol, XLogP of 2.83, 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-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate is sourced from PubChem (CID 176895337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).