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

C10H13BrF3N3O2 — CID 114438163

IUPAC4-bromo-2-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one
SMILESCCn1ncc(NCCOCC(F)(F)F)c(Br)c1=O
InChIInChI=1S/C10H13BrF3N3O2/c1-2-17-9(18)8(11)7(5-16-17)15-3-4-19-6-10(12,13)14/h5,15H,2-4,6H2,1H3
InChIKeyVXECXBAASIAFMY-UHFFFAOYSA-N
MW344.13 g/mol
LogP2.02
Rot. Bonds6

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

4-bromo-2-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one (PubChem CID 114438163) has the molecular formula C10H13BrF3N3O2 and a molecular weight of 344.13 g/mol. Its IUPAC name is 4-bromo-2-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one
PubChem CID114438163
Molecular FormulaC10H13BrF3N3O2
Molecular Weight344.13 g/mol
Exact Mass343.01
IUPAC Name4-bromo-2-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one
SMILESCCn1ncc(NCCOCC(F)(F)F)c(Br)c1=O
InChIInChI=1S/C10H13BrF3N3O2/c1-2-17-9(18)8(11)7(5-16-17)15-3-4-19-6-10(12,13)14/h5,15H,2-4,6H2,1H3
InChIKeyVXECXBAASIAFMY-UHFFFAOYSA-N
XLogP2.02
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.13
LogP ≤ 52.02
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-propyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one
CID 114438156
4-bromo-2-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one
CID 114438165
4-bromo-2-ethyl-5-[2-(ethylamino)ethylamino]pyridazin-3-one
CID 114444572
4-bromo-5-(2-ethoxyethylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 114433703
4-bromo-2-ethyl-5-(2,2,3-trimethylbutylamino)pyridazin-3-one
CID 114100754
4-bromo-2-ethyl-5-(3-phenoxypropylamino)pyridazin-3-one
CID 114437016
4-bromo-2-ethyl-5-[2-[2-methoxyethyl(methyl)amino]ethylamino]pyridazin-3-one
CID 114437451
4-bromo-5-[3-(dimethylamino)propylamino]-2-ethylpyridazin-3-one
CID 114432587
4-bromo-2-ethyl-5-(3-ethylsulfanylpropylamino)pyridazin-3-one
CID 114248240
4-bromo-2-butyl-5-(3,3,3-trifluoropropylamino)pyridazin-3-one
CID 114437624
ethyl 3-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]propanoate
CID 114436700
methyl 2-[5-bromo-4-[2-(2-hydroxyethoxy)ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114437099

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one (CID 114438163) is 4-bromo-2-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one is CCn1ncc(NCCOCC(F)(F)F)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one?
The InChIKey is VXECXBAASIAFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrF3N3O2/c1-2-17-9(18)8(11)7(5-16-17)15-3-4-19-6-10(12,13)14/h5,15H,2-4,6H2,1H3.
What are the key properties of 4-bromo-2-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one?
4-bromo-2-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one has a molecular weight of 344.13 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one is sourced from PubChem (CID 114438163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).