4-bromo-2-methyl-5-(2,2,2-trifluoroethoxy)pyridazin-3-one

C7H6BrF3N2O2 — CID 68986090

IUPAC4-bromo-2-methyl-5-(2,2,2-trifluoroethoxy)pyridazin-3-one
SMILESCn1ncc(OCC(F)(F)F)c(Br)c1=O
InChIInChI=1S/C7H6BrF3N2O2/c1-13-6(14)5(8)4(2-12-13)15-3-7(9,10)11/h2H,3H2,1H3
InChIKeyPFKCQSAHWFOFJM-UHFFFAOYSA-N
MW287.04 g/mol
LogP1.48
Rot. Bonds2

About 4-bromo-2-methyl-5-(2,2,2-trifluoroethoxy)pyridazin-3-one

4-bromo-2-methyl-5-(2,2,2-trifluoroethoxy)pyridazin-3-one (PubChem CID 68986090) has the molecular formula C7H6BrF3N2O2 and a molecular weight of 287.04 g/mol. Its IUPAC name is 4-bromo-2-methyl-5-(2,2,2-trifluoroethoxy)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-methyl-5-(2,2,2-trifluoroethoxy)pyridazin-3-one
PubChem CID68986090
Molecular FormulaC7H6BrF3N2O2
Molecular Weight287.04 g/mol
Exact Mass285.96
IUPAC Name4-bromo-2-methyl-5-(2,2,2-trifluoroethoxy)pyridazin-3-one
SMILESCn1ncc(OCC(F)(F)F)c(Br)c1=O
InChIInChI=1S/C7H6BrF3N2O2/c1-13-6(14)5(8)4(2-12-13)15-3-7(9,10)11/h2H,3H2,1H3
InChIKeyPFKCQSAHWFOFJM-UHFFFAOYSA-N
XLogP1.48
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.04
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-5-(2,2,2-trifluoroethoxy)pyridazin-3-one?
The IUPAC name of 4-bromo-2-methyl-5-(2,2,2-trifluoroethoxy)pyridazin-3-one (CID 68986090) is 4-bromo-2-methyl-5-(2,2,2-trifluoroethoxy)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-methyl-5-(2,2,2-trifluoroethoxy)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-methyl-5-(2,2,2-trifluoroethoxy)pyridazin-3-one is Cn1ncc(OCC(F)(F)F)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-methyl-5-(2,2,2-trifluoroethoxy)pyridazin-3-one?
The InChIKey is PFKCQSAHWFOFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF3N2O2/c1-13-6(14)5(8)4(2-12-13)15-3-7(9,10)11/h2H,3H2,1H3.
What are the key properties of 4-bromo-2-methyl-5-(2,2,2-trifluoroethoxy)pyridazin-3-one?
4-bromo-2-methyl-5-(2,2,2-trifluoroethoxy)pyridazin-3-one has a molecular weight of 287.04 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-5-(2,2,2-trifluoroethoxy)pyridazin-3-one is sourced from PubChem (CID 68986090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).