4-bromo-5-[2-[ethyl(methyl)amino]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C11H16BrF3N4O — CID 114437286

IUPAC4-bromo-5-[2-[ethyl(methyl)amino]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCCN(C)CCNc1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C11H16BrF3N4O/c1-3-18(2)5-4-16-8-6-17-19(7-11(13,14)15)10(20)9(8)12/h6,16H,3-5,7H2,1-2H3
InChIKeyRMBFVHYOIRXGIA-UHFFFAOYSA-N
MW357.17 g/mol
LogP1.93
Rot. Bonds6

About 4-bromo-5-[2-[ethyl(methyl)amino]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-bromo-5-[2-[ethyl(methyl)amino]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114437286) has the molecular formula C11H16BrF3N4O and a molecular weight of 357.17 g/mol. Its IUPAC name is 4-bromo-5-[2-[ethyl(methyl)amino]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[2-[ethyl(methyl)amino]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114437286
Molecular FormulaC11H16BrF3N4O
Molecular Weight357.17 g/mol
Exact Mass356.05
IUPAC Name4-bromo-5-[2-[ethyl(methyl)amino]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCCN(C)CCNc1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C11H16BrF3N4O/c1-3-18(2)5-4-16-8-6-17-19(7-11(13,14)15)10(20)9(8)12/h6,16H,3-5,7H2,1-2H3
InChIKeyRMBFVHYOIRXGIA-UHFFFAOYSA-N
XLogP1.93
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.17
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-(cyclopropylmethyl)-5-[2-[ethyl(methyl)amino]ethylamino]pyridazin-3-one
CID 114437293
2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-methylethanesulfonamide
CID 106337788
4-bromo-5-(4-methylsulfanylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114442609
N-[2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl]methanesulfonamide
CID 114433499
ethyl 3-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate
CID 114436684
4-bromo-5-(6-hydroxyhexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 107850388
4-bromo-5-(pent-4-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 106222606
4-bromo-2-ethyl-5-[2-[2-methoxyethyl(methyl)amino]ethylamino]pyridazin-3-one
CID 114437451
5-(benzylamino)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114432047
4-bromo-5-[3-(dimethylamino)propylamino]-2-ethylpyridazin-3-one
CID 114432587
4-bromo-2-butyl-5-(3,3,3-trifluoropropylamino)pyridazin-3-one
CID 114437624
2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-2-methylpropanamide
CID 114434933

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[2-[ethyl(methyl)amino]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[2-[ethyl(methyl)amino]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114437286) is 4-bromo-5-[2-[ethyl(methyl)amino]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[2-[ethyl(methyl)amino]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[2-[ethyl(methyl)amino]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CCN(C)CCNc1cnn(CC(F)(F)F)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-[2-[ethyl(methyl)amino]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is RMBFVHYOIRXGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrF3N4O/c1-3-18(2)5-4-16-8-6-17-19(7-11(13,14)15)10(20)9(8)12/h6,16H,3-5,7H2,1-2H3.
What are the key properties of 4-bromo-5-[2-[ethyl(methyl)amino]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-bromo-5-[2-[ethyl(methyl)amino]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 357.17 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[2-[ethyl(methyl)amino]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114437286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).