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

C10H13BrF3N3O3 — CID 114438157

IUPAC4-bromo-2-(2-hydroxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one
SMILESO=c1c(Br)c(NCCOCC(F)(F)F)cnn1CCO
InChIInChI=1S/C10H13BrF3N3O3/c11-8-7(5-16-17(2-3-18)9(8)19)15-1-4-20-6-10(12,13)14/h5,15,18H,1-4,6H2
InChIKeyIXJCGIBTRUFFQK-UHFFFAOYSA-N
MW360.13 g/mol
LogP0.99
Rot. Bonds7

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

4-bromo-2-(2-hydroxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one (PubChem CID 114438157) has the molecular formula C10H13BrF3N3O3 and a molecular weight of 360.13 g/mol. Its IUPAC name is 4-bromo-2-(2-hydroxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(2-hydroxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one
PubChem CID114438157
Molecular FormulaC10H13BrF3N3O3
Molecular Weight360.13 g/mol
Exact Mass359.01
IUPAC Name4-bromo-2-(2-hydroxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one
SMILESO=c1c(Br)c(NCCOCC(F)(F)F)cnn1CCO
InChIInChI=1S/C10H13BrF3N3O3/c11-8-7(5-16-17(2-3-18)9(8)19)15-1-4-20-6-10(12,13)14/h5,15,18H,1-4,6H2
InChIKeyIXJCGIBTRUFFQK-UHFFFAOYSA-N
XLogP0.99
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.13
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-5-(2-methoxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 102699013
4-Bromo-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one
CID 103081312
4-Bromo-5-(morpholin-3-ylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 103549098
4-Bromo-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one
CID 103731267
4-Bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylpyridazin-3-one
CID 104858506
4-Bromo-2-propan-2-yl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 105646820
4-Bromo-2-prop-2-ynyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 105646822
Methyl 2-[5-bromo-6-oxo-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-1-yl]acetate
CID 105646870
4-Bromo-2-(2-hydroxyethyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 105646928
4-Bromo-2-(2,2,2-trifluoroethyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 105646931
4-Bromo-2-ethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 105647039
4-Bromo-2-[2-(dimethylamino)ethyl]-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 105647087

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-hydroxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-(2-hydroxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one (CID 114438157) is 4-bromo-2-(2-hydroxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(2-hydroxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-(2-hydroxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one is O=c1c(Br)c(NCCOCC(F)(F)F)cnn1CCO.
What is the InChIKey of 4-bromo-2-(2-hydroxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one?
The InChIKey is IXJCGIBTRUFFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrF3N3O3/c11-8-7(5-16-17(2-3-18)9(8)19)15-1-4-20-6-10(12,13)14/h5,15,18H,1-4,6H2.
What are the key properties of 4-bromo-2-(2-hydroxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one?
4-bromo-2-(2-hydroxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one has a molecular weight of 360.13 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-hydroxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one is sourced from PubChem (CID 114438157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).