2-(4-chloro-2-fluoro-5-methoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one

C13H9ClF4N2O2 — CID 12056596

IUPAC2-(4-chloro-2-fluoro-5-methoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one
SMILESCOc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C13H9ClF4N2O2/c1-6-7(13(16,17)18)5-19-20(12(6)21)10-4-11(22-2)8(14)3-9(10)15/h3-5H,1-2H3
InChIKeyYDBCYSBZYJVMSE-UHFFFAOYSA-N
MW336.67 g/mol
LogP3.36
Rot. Bonds2

About 2-(4-chloro-2-fluoro-5-methoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one

2-(4-chloro-2-fluoro-5-methoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one (PubChem CID 12056596) has the molecular formula C13H9ClF4N2O2 and a molecular weight of 336.67 g/mol. Its IUPAC name is 2-(4-chloro-2-fluoro-5-methoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-(4-chloro-2-fluoro-5-methoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one
PubChem CID12056596
Molecular FormulaC13H9ClF4N2O2
Molecular Weight336.67 g/mol
Exact Mass336.03
IUPAC Name2-(4-chloro-2-fluoro-5-methoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one
SMILESCOc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C13H9ClF4N2O2/c1-6-7(13(16,17)18)5-19-20(12(6)21)10-4-11(22-2)8(14)3-9(10)15/h3-5H,1-2H3
InChIKeyYDBCYSBZYJVMSE-UHFFFAOYSA-N
XLogP3.36
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.67
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluoro-5-methoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-(4-chloro-2-fluoro-5-methoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one (CID 12056596) is 2-(4-chloro-2-fluoro-5-methoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-(4-chloro-2-fluoro-5-methoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-(4-chloro-2-fluoro-5-methoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one is COc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl.
What is the InChIKey of 2-(4-chloro-2-fluoro-5-methoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one?
The InChIKey is YDBCYSBZYJVMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF4N2O2/c1-6-7(13(16,17)18)5-19-20(12(6)21)10-4-11(22-2)8(14)3-9(10)15/h3-5H,1-2H3.
What are the key properties of 2-(4-chloro-2-fluoro-5-methoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one?
2-(4-chloro-2-fluoro-5-methoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one has a molecular weight of 336.67 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluoro-5-methoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 12056596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).