3-fluoro-4-pyrrolo[1,2-b]pyridazin-4-yloxyaniline

C13H10FN3O — CID 58799054

IUPAC3-fluoro-4-pyrrolo[1,2-b]pyridazin-4-yloxyaniline
SMILESNc1ccc(Oc2ccnn3cccc23)c(F)c1
InChIInChI=1S/C13H10FN3O/c14-10-8-9(15)3-4-12(10)18-13-5-6-16-17-7-1-2-11(13)17/h1-8H,15H2
InChIKeyVCQXEFUJWDGTSK-UHFFFAOYSA-N
MW243.24 g/mol
LogP2.85
Rot. Bonds2

About 3-fluoro-4-pyrrolo[1,2-b]pyridazin-4-yloxyaniline

3-fluoro-4-pyrrolo[1,2-b]pyridazin-4-yloxyaniline (PubChem CID 58799054) has the molecular formula C13H10FN3O and a molecular weight of 243.24 g/mol. Its IUPAC name is 3-fluoro-4-pyrrolo[1,2-b]pyridazin-4-yloxyaniline.

Molecular Properties

Compound Name3-fluoro-4-pyrrolo[1,2-b]pyridazin-4-yloxyaniline
PubChem CID58799054
Molecular FormulaC13H10FN3O
Molecular Weight243.24 g/mol
Exact Mass243.08
IUPAC Name3-fluoro-4-pyrrolo[1,2-b]pyridazin-4-yloxyaniline
SMILESNc1ccc(Oc2ccnn3cccc23)c(F)c1
InChIInChI=1S/C13H10FN3O/c14-10-8-9(15)3-4-12(10)18-13-5-6-16-17-7-1-2-11(13)17/h1-8H,15H2
InChIKeyVCQXEFUJWDGTSK-UHFFFAOYSA-N
XLogP2.85
TPSA52.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 52.85
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 3-fluoro-4-pyrrolo[1,2-b]pyridazin-4-yloxyaniline?
The IUPAC name of 3-fluoro-4-pyrrolo[1,2-b]pyridazin-4-yloxyaniline (CID 58799054) is 3-fluoro-4-pyrrolo[1,2-b]pyridazin-4-yloxyaniline.
What is the SMILES notation for 3-fluoro-4-pyrrolo[1,2-b]pyridazin-4-yloxyaniline?
The canonical SMILES for 3-fluoro-4-pyrrolo[1,2-b]pyridazin-4-yloxyaniline is Nc1ccc(Oc2ccnn3cccc23)c(F)c1.
What is the InChIKey of 3-fluoro-4-pyrrolo[1,2-b]pyridazin-4-yloxyaniline?
The InChIKey is VCQXEFUJWDGTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O/c14-10-8-9(15)3-4-12(10)18-13-5-6-16-17-7-1-2-11(13)17/h1-8H,15H2.
What are the key properties of 3-fluoro-4-pyrrolo[1,2-b]pyridazin-4-yloxyaniline?
3-fluoro-4-pyrrolo[1,2-b]pyridazin-4-yloxyaniline has a molecular weight of 243.24 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-pyrrolo[1,2-b]pyridazin-4-yloxyaniline is sourced from PubChem (CID 58799054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).