3-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]propan-1-ol

C16H15F3N4O — CID 58857587

IUPAC3-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]propan-1-ol
SMILESOCCCNc1ccc2ncc(-c3cccc(C(F)(F)F)c3)n2n1
InChIInChI=1S/C16H15F3N4O/c17-16(18,19)12-4-1-3-11(9-12)13-10-21-15-6-5-14(22-23(13)15)20-7-2-8-24/h1,3-6,9-10,24H,2,7-8H2,(H,20,22)
InChIKeyTWLBYZFKUYIQMB-UHFFFAOYSA-N
MW336.32 g/mol
LogP3.21
Rot. Bonds5

About 3-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]propan-1-ol

3-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]propan-1-ol (PubChem CID 58857587) has the molecular formula C16H15F3N4O and a molecular weight of 336.32 g/mol. Its IUPAC name is 3-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]propan-1-ol
PubChem CID58857587
Molecular FormulaC16H15F3N4O
Molecular Weight336.32 g/mol
Exact Mass336.12
IUPAC Name3-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]propan-1-ol
SMILESOCCCNc1ccc2ncc(-c3cccc(C(F)(F)F)c3)n2n1
InChIInChI=1S/C16H15F3N4O/c17-16(18,19)12-4-1-3-11(9-12)13-10-21-15-6-5-14(22-23(13)15)20-7-2-8-24/h1,3-6,9-10,24H,2,7-8H2,(H,20,22)
InChIKeyTWLBYZFKUYIQMB-UHFFFAOYSA-N
XLogP3.21
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]propan-1-ol?
The IUPAC name of 3-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]propan-1-ol (CID 58857587) is 3-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]propan-1-ol is OCCCNc1ccc2ncc(-c3cccc(C(F)(F)F)c3)n2n1.
What is the InChIKey of 3-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]propan-1-ol?
The InChIKey is TWLBYZFKUYIQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O/c17-16(18,19)12-4-1-3-11(9-12)13-10-21-15-6-5-14(22-23(13)15)20-7-2-8-24/h1,3-6,9-10,24H,2,7-8H2,(H,20,22).
What are the key properties of 3-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]propan-1-ol?
3-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]propan-1-ol has a molecular weight of 336.32 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]propan-1-ol is sourced from PubChem (CID 58857587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).