4-(5-bromopyrrolo[1,2-b]pyridazin-4-yl)oxy-3-fluoroaniline

C13H9BrFN3O — CID 58368362

IUPAC4-(5-bromopyrrolo[1,2-b]pyridazin-4-yl)oxy-3-fluoroaniline
SMILESNc1ccc(Oc2ccnn3ccc(Br)c23)c(F)c1
InChIInChI=1S/C13H9BrFN3O/c14-9-4-6-18-13(9)12(3-5-17-18)19-11-2-1-8(16)7-10(11)15/h1-7H,16H2
InChIKeyBOMSCUDMPMVUFR-UHFFFAOYSA-N
MW322.14 g/mol
LogP3.61
Rot. Bonds2

About 4-(5-bromopyrrolo[1,2-b]pyridazin-4-yl)oxy-3-fluoroaniline

4-(5-bromopyrrolo[1,2-b]pyridazin-4-yl)oxy-3-fluoroaniline (PubChem CID 58368362) has the molecular formula C13H9BrFN3O and a molecular weight of 322.14 g/mol. Its IUPAC name is 4-(5-bromopyrrolo[1,2-b]pyridazin-4-yl)oxy-3-fluoroaniline.

Molecular Properties

Compound Name4-(5-bromopyrrolo[1,2-b]pyridazin-4-yl)oxy-3-fluoroaniline
PubChem CID58368362
Molecular FormulaC13H9BrFN3O
Molecular Weight322.14 g/mol
Exact Mass320.99
IUPAC Name4-(5-bromopyrrolo[1,2-b]pyridazin-4-yl)oxy-3-fluoroaniline
SMILESNc1ccc(Oc2ccnn3ccc(Br)c23)c(F)c1
InChIInChI=1S/C13H9BrFN3O/c14-9-4-6-18-13(9)12(3-5-17-18)19-11-2-1-8(16)7-10(11)15/h1-7H,16H2
InChIKeyBOMSCUDMPMVUFR-UHFFFAOYSA-N
XLogP3.61
TPSA52.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.14
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromopyrrolo[1,2-b]pyridazin-4-yl)oxy-3-fluoroaniline?
The IUPAC name of 4-(5-bromopyrrolo[1,2-b]pyridazin-4-yl)oxy-3-fluoroaniline (CID 58368362) is 4-(5-bromopyrrolo[1,2-b]pyridazin-4-yl)oxy-3-fluoroaniline.
What is the SMILES notation for 4-(5-bromopyrrolo[1,2-b]pyridazin-4-yl)oxy-3-fluoroaniline?
The canonical SMILES for 4-(5-bromopyrrolo[1,2-b]pyridazin-4-yl)oxy-3-fluoroaniline is Nc1ccc(Oc2ccnn3ccc(Br)c23)c(F)c1.
What is the InChIKey of 4-(5-bromopyrrolo[1,2-b]pyridazin-4-yl)oxy-3-fluoroaniline?
The InChIKey is BOMSCUDMPMVUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3O/c14-9-4-6-18-13(9)12(3-5-17-18)19-11-2-1-8(16)7-10(11)15/h1-7H,16H2.
What are the key properties of 4-(5-bromopyrrolo[1,2-b]pyridazin-4-yl)oxy-3-fluoroaniline?
4-(5-bromopyrrolo[1,2-b]pyridazin-4-yl)oxy-3-fluoroaniline has a molecular weight of 322.14 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromopyrrolo[1,2-b]pyridazin-4-yl)oxy-3-fluoroaniline is sourced from PubChem (CID 58368362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).