4-bromo-5-(2,2-dimethylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C12H17BrF3N3O — CID 103462451

IUPAC4-bromo-5-(2,2-dimethylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCCC(C)(C)CNc1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C12H17BrF3N3O/c1-4-11(2,3)6-17-8-5-18-19(7-12(14,15)16)10(20)9(8)13/h5,17H,4,6-7H2,1-3H3
InChIKeyCKAIVSQOAVWRBJ-UHFFFAOYSA-N
MW356.19 g/mol
LogP3.42
Rot. Bonds5

About 4-bromo-5-(2,2-dimethylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-bromo-5-(2,2-dimethylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 103462451) has the molecular formula C12H17BrF3N3O and a molecular weight of 356.19 g/mol. Its IUPAC name is 4-bromo-5-(2,2-dimethylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(2,2-dimethylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID103462451
Molecular FormulaC12H17BrF3N3O
Molecular Weight356.19 g/mol
Exact Mass355.05
IUPAC Name4-bromo-5-(2,2-dimethylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCCC(C)(C)CNc1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C12H17BrF3N3O/c1-4-11(2,3)6-17-8-5-18-19(7-12(14,15)16)10(20)9(8)13/h5,17H,4,6-7H2,1-3H3
InChIKeyCKAIVSQOAVWRBJ-UHFFFAOYSA-N
XLogP3.42
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.19
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2,2-dimethylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-(2,2-dimethylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 103462451) is 4-bromo-5-(2,2-dimethylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(2,2-dimethylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-(2,2-dimethylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CCC(C)(C)CNc1cnn(CC(F)(F)F)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-(2,2-dimethylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is CKAIVSQOAVWRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrF3N3O/c1-4-11(2,3)6-17-8-5-18-19(7-12(14,15)16)10(20)9(8)13/h5,17H,4,6-7H2,1-3H3.
What are the key properties of 4-bromo-5-(2,2-dimethylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-bromo-5-(2,2-dimethylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 356.19 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2,2-dimethylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 103462451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).