4-bromo-2-methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethylamino]pyridazin-3-one

C14H13BrF3N3O2 — CID 133303589

IUPAC4-bromo-2-methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethylamino]pyridazin-3-one
SMILESCn1ncc(NCCOc2ccc(C(F)(F)F)cc2)c(Br)c1=O
InChIInChI=1S/C14H13BrF3N3O2/c1-21-13(22)12(15)11(8-20-21)19-6-7-23-10-4-2-9(3-5-10)14(16,17)18/h2-5,8,19H,6-7H2,1H3
InChIKeyWKKNIDHAQZATDG-UHFFFAOYSA-N
MW392.18 g/mol
LogP3.05
Rot. Bonds5

About 4-bromo-2-methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethylamino]pyridazin-3-one

4-bromo-2-methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethylamino]pyridazin-3-one (PubChem CID 133303589) has the molecular formula C14H13BrF3N3O2 and a molecular weight of 392.18 g/mol. Its IUPAC name is 4-bromo-2-methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethylamino]pyridazin-3-one
PubChem CID133303589
Molecular FormulaC14H13BrF3N3O2
Molecular Weight392.18 g/mol
Exact Mass391.01
IUPAC Name4-bromo-2-methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethylamino]pyridazin-3-one
SMILESCn1ncc(NCCOc2ccc(C(F)(F)F)cc2)c(Br)c1=O
InChIInChI=1S/C14H13BrF3N3O2/c1-21-13(22)12(15)11(8-20-21)19-6-7-23-10-4-2-9(3-5-10)14(16,17)18/h2-5,8,19H,6-7H2,1H3
InChIKeyWKKNIDHAQZATDG-UHFFFAOYSA-N
XLogP3.05
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.18
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethylamino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethylamino]pyridazin-3-one (CID 133303589) is 4-bromo-2-methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethylamino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethylamino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethylamino]pyridazin-3-one is Cn1ncc(NCCOc2ccc(C(F)(F)F)cc2)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethylamino]pyridazin-3-one?
The InChIKey is WKKNIDHAQZATDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3N3O2/c1-21-13(22)12(15)11(8-20-21)19-6-7-23-10-4-2-9(3-5-10)14(16,17)18/h2-5,8,19H,6-7H2,1H3.
What are the key properties of 4-bromo-2-methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethylamino]pyridazin-3-one?
4-bromo-2-methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethylamino]pyridazin-3-one has a molecular weight of 392.18 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethylamino]pyridazin-3-one is sourced from PubChem (CID 133303589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).