3-[4-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one

C13H9ClF4N2O2 — CID 145266950

IUPAC3-[4-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one
SMILESCn1nc(-c2cc(CO)c(Cl)cc2F)c(=O)cc1C(F)(F)F
InChIInChI=1S/C13H9ClF4N2O2/c1-20-11(13(16,17)18)4-10(22)12(19-20)7-2-6(5-21)8(14)3-9(7)15/h2-4,21H,5H2,1H3
InChIKeyJXZLDLMUJLFNKT-UHFFFAOYSA-N
MW336.67 g/mol
LogP2.75
Rot. Bonds2

About 3-[4-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one

3-[4-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one (PubChem CID 145266950) has the molecular formula C13H9ClF4N2O2 and a molecular weight of 336.67 g/mol. Its IUPAC name is 3-[4-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one.

Molecular Properties

Compound Name3-[4-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one
PubChem CID145266950
Molecular FormulaC13H9ClF4N2O2
Molecular Weight336.67 g/mol
Exact Mass336.03
IUPAC Name3-[4-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one
SMILESCn1nc(-c2cc(CO)c(Cl)cc2F)c(=O)cc1C(F)(F)F
InChIInChI=1S/C13H9ClF4N2O2/c1-20-11(13(16,17)18)4-10(22)12(19-20)7-2-6(5-21)8(14)3-9(7)15/h2-4,21H,5H2,1H3
InChIKeyJXZLDLMUJLFNKT-UHFFFAOYSA-N
XLogP2.75
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.67
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one?
The IUPAC name of 3-[4-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one (CID 145266950) is 3-[4-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one.
What is the SMILES notation for 3-[4-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one?
The canonical SMILES for 3-[4-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one is Cn1nc(-c2cc(CO)c(Cl)cc2F)c(=O)cc1C(F)(F)F.
What is the InChIKey of 3-[4-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one?
The InChIKey is JXZLDLMUJLFNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF4N2O2/c1-20-11(13(16,17)18)4-10(22)12(19-20)7-2-6(5-21)8(14)3-9(7)15/h2-4,21H,5H2,1H3.
What are the key properties of 3-[4-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one?
3-[4-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one has a molecular weight of 336.67 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one is sourced from PubChem (CID 145266950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).