4-bromo-2-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one

C11H15BrF3N3O2 — CID 114438165

IUPAC4-bromo-2-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one
SMILESCC(C)n1ncc(NCCOCC(F)(F)F)c(Br)c1=O
InChIInChI=1S/C11H15BrF3N3O2/c1-7(2)18-10(19)9(12)8(5-17-18)16-3-4-20-6-11(13,14)15/h5,7,16H,3-4,6H2,1-2H3
InChIKeyZRCRREDYEZHKBP-UHFFFAOYSA-N
MW358.16 g/mol
LogP2.58
Rot. Bonds6

About 4-bromo-2-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one

4-bromo-2-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one (PubChem CID 114438165) has the molecular formula C11H15BrF3N3O2 and a molecular weight of 358.16 g/mol. Its IUPAC name is 4-bromo-2-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one
PubChem CID114438165
Molecular FormulaC11H15BrF3N3O2
Molecular Weight358.16 g/mol
Exact Mass357.03
IUPAC Name4-bromo-2-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one
SMILESCC(C)n1ncc(NCCOCC(F)(F)F)c(Br)c1=O
InChIInChI=1S/C11H15BrF3N3O2/c1-7(2)18-10(19)9(12)8(5-17-18)16-3-4-20-6-11(13,14)15/h5,7,16H,3-4,6H2,1-2H3
InChIKeyZRCRREDYEZHKBP-UHFFFAOYSA-N
XLogP2.58
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.16
LogP ≤ 52.58
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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Related Compounds

4-bromo-2-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one
CID 114438163
4-bromo-2-propan-2-yl-5-(5,5,5-trifluoropentylamino)pyridazin-3-one
CID 114440849
4-bromo-2-propyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one
CID 114438156
4-bromo-5-(4-methoxybutylamino)-2-propan-2-ylpyridazin-3-one
CID 114436294
4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114434796
4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propan-2-ylpyridazin-3-one
CID 106177976
5-(3-aminopropylamino)-4-bromo-2-propan-2-ylpyridazin-3-one
CID 114444481
4-bromo-5-[2-[2-methoxyethyl(methyl)amino]ethylamino]-2-propan-2-ylpyridazin-3-one
CID 114437453
4-bromo-2-propan-2-yl-5-(prop-2-ynylamino)pyridazin-3-one
CID 114436905
4-bromo-5-(3-methylsulfonylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114434481
4-bromo-2-propan-2-yl-5-(2-pyrrolidin-1-ylethylamino)pyridazin-3-one
CID 114437350
4-bromo-5-[(2-ethyl-2-hydroxybutyl)amino]-2-propan-2-ylpyridazin-3-one
CID 114439279

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one (CID 114438165) is 4-bromo-2-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one is CC(C)n1ncc(NCCOCC(F)(F)F)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one?
The InChIKey is ZRCRREDYEZHKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrF3N3O2/c1-7(2)18-10(19)9(12)8(5-17-18)16-3-4-20-6-11(13,14)15/h5,7,16H,3-4,6H2,1-2H3.
What are the key properties of 4-bromo-2-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one?
4-bromo-2-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one has a molecular weight of 358.16 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one is sourced from PubChem (CID 114438165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).