4-bromo-5-(6-hydroxyhexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C12H17BrF3N3O2 — CID 107850388

IUPAC4-bromo-5-(6-hydroxyhexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=c1c(Br)c(NCCCCCCO)cnn1CC(F)(F)F
InChIInChI=1S/C12H17BrF3N3O2/c13-10-9(17-5-3-1-2-4-6-20)7-18-19(11(10)21)8-12(14,15)16/h7,17,20H,1-6,8H2
InChIKeyARSLFUGXWGUZAP-UHFFFAOYSA-N
MW372.19 g/mol
LogP2.53
Rot. Bonds8

About 4-bromo-5-(6-hydroxyhexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-bromo-5-(6-hydroxyhexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 107850388) has the molecular formula C12H17BrF3N3O2 and a molecular weight of 372.19 g/mol. Its IUPAC name is 4-bromo-5-(6-hydroxyhexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(6-hydroxyhexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID107850388
Molecular FormulaC12H17BrF3N3O2
Molecular Weight372.19 g/mol
Exact Mass371.05
IUPAC Name4-bromo-5-(6-hydroxyhexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=c1c(Br)c(NCCCCCCO)cnn1CC(F)(F)F
InChIInChI=1S/C12H17BrF3N3O2/c13-10-9(17-5-3-1-2-4-6-20)7-18-19(11(10)21)8-12(14,15)16/h7,17,20H,1-6,8H2
InChIKeyARSLFUGXWGUZAP-UHFFFAOYSA-N
XLogP2.53
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.19
LogP ≤ 52.53
H-Bond Donors ≤ 52
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-5-(4-methylsulfanylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114442609
4-bromo-5-(pent-4-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 106222606
2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-methylethanesulfonamide
CID 106337788
N-[2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl]methanesulfonamide
CID 114433499
4-bromo-5-[2-[ethyl(methyl)amino]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114437286
ethyl 3-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate
CID 114436684
5-(benzylamino)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114432047
2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-2-methylpropanamide
CID 114434933
4-bromo-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 107866033
4-bromo-5-(cyclohexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114431183
4-bromo-2-butyl-5-(3,3,3-trifluoropropylamino)pyridazin-3-one
CID 114437624
4-bromo-5-(3-hydroxypropylamino)-2-phenylpyridazin-3-one
CID 2008168

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(6-hydroxyhexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-(6-hydroxyhexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 107850388) is 4-bromo-5-(6-hydroxyhexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(6-hydroxyhexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-(6-hydroxyhexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is O=c1c(Br)c(NCCCCCCO)cnn1CC(F)(F)F.
What is the InChIKey of 4-bromo-5-(6-hydroxyhexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is ARSLFUGXWGUZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrF3N3O2/c13-10-9(17-5-3-1-2-4-6-20)7-18-19(11(10)21)8-12(14,15)16/h7,17,20H,1-6,8H2.
What are the key properties of 4-bromo-5-(6-hydroxyhexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-bromo-5-(6-hydroxyhexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 372.19 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(6-hydroxyhexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 107850388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).