6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde

C17H13F4N3O — CID 144817626

IUPAC6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde
SMILESCC(C)c1cc(-c2ccc(C(F)(F)F)c(F)c2)nn2cc(C=O)nc12
InChIInChI=1S/C17H13F4N3O/c1-9(2)12-6-15(23-24-7-11(8-25)22-16(12)24)10-3-4-13(14(18)5-10)17(19,20)21/h3-9H,1-2H3
InChIKeyWKBBAPYMPGJPEW-UHFFFAOYSA-N
MW351.30 g/mol
LogP4.49
Rot. Bonds3

About 6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde

6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde (PubChem CID 144817626) has the molecular formula C17H13F4N3O and a molecular weight of 351.30 g/mol. Its IUPAC name is 6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde.

Molecular Properties

Compound Name6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde
PubChem CID144817626
Molecular FormulaC17H13F4N3O
Molecular Weight351.30 g/mol
Exact Mass351.10
IUPAC Name6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde
SMILESCC(C)c1cc(-c2ccc(C(F)(F)F)c(F)c2)nn2cc(C=O)nc12
InChIInChI=1S/C17H13F4N3O/c1-9(2)12-6-15(23-24-7-11(8-25)22-16(12)24)10-3-4-13(14(18)5-10)17(19,20)21/h3-9H,1-2H3
InChIKeyWKBBAPYMPGJPEW-UHFFFAOYSA-N
XLogP4.49
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde?
The IUPAC name of 6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde (CID 144817626) is 6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde.
What is the SMILES notation for 6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde?
The canonical SMILES for 6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde is CC(C)c1cc(-c2ccc(C(F)(F)F)c(F)c2)nn2cc(C=O)nc12.
What is the InChIKey of 6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde?
The InChIKey is WKBBAPYMPGJPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N3O/c1-9(2)12-6-15(23-24-7-11(8-25)22-16(12)24)10-3-4-13(14(18)5-10)17(19,20)21/h3-9H,1-2H3.
What are the key properties of 6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde?
6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde has a molecular weight of 351.30 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-4-(trifluoromethyl)phenyl]-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde is sourced from PubChem (CID 144817626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).