1-[3-(4-chloro-2,5-difluorophenyl)imidazo[1,2-b]pyridazin-2-yl]butan-1-one

C16H12ClF2N3O — CID 138598625

IUPAC1-[3-(4-chloro-2,5-difluorophenyl)imidazo[1,2-b]pyridazin-2-yl]butan-1-one
SMILESCCCC(=O)c1nc2cccnn2c1-c1cc(F)c(Cl)cc1F
InChIInChI=1S/C16H12ClF2N3O/c1-2-4-13(23)15-16(22-14(21-15)5-3-6-20-22)9-7-12(19)10(17)8-11(9)18/h3,5-8H,2,4H2,1H3
InChIKeyXKYVTXHDIDISHV-UHFFFAOYSA-N
MW335.74 g/mol
LogP4.31
Rot. Bonds4

About 1-[3-(4-chloro-2,5-difluorophenyl)imidazo[1,2-b]pyridazin-2-yl]butan-1-one

1-[3-(4-chloro-2,5-difluorophenyl)imidazo[1,2-b]pyridazin-2-yl]butan-1-one (PubChem CID 138598625) has the molecular formula C16H12ClF2N3O and a molecular weight of 335.74 g/mol. Its IUPAC name is 1-[3-(4-chloro-2,5-difluorophenyl)imidazo[1,2-b]pyridazin-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-(4-chloro-2,5-difluorophenyl)imidazo[1,2-b]pyridazin-2-yl]butan-1-one
PubChem CID138598625
Molecular FormulaC16H12ClF2N3O
Molecular Weight335.74 g/mol
Exact Mass335.06
IUPAC Name1-[3-(4-chloro-2,5-difluorophenyl)imidazo[1,2-b]pyridazin-2-yl]butan-1-one
SMILESCCCC(=O)c1nc2cccnn2c1-c1cc(F)c(Cl)cc1F
InChIInChI=1S/C16H12ClF2N3O/c1-2-4-13(23)15-16(22-14(21-15)5-3-6-20-22)9-7-12(19)10(17)8-11(9)18/h3,5-8H,2,4H2,1H3
InChIKeyXKYVTXHDIDISHV-UHFFFAOYSA-N
XLogP4.31
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.74
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-2,5-difluorophenyl)imidazo[1,2-b]pyridazin-2-yl]butan-1-one?
The IUPAC name of 1-[3-(4-chloro-2,5-difluorophenyl)imidazo[1,2-b]pyridazin-2-yl]butan-1-one (CID 138598625) is 1-[3-(4-chloro-2,5-difluorophenyl)imidazo[1,2-b]pyridazin-2-yl]butan-1-one.
What is the SMILES notation for 1-[3-(4-chloro-2,5-difluorophenyl)imidazo[1,2-b]pyridazin-2-yl]butan-1-one?
The canonical SMILES for 1-[3-(4-chloro-2,5-difluorophenyl)imidazo[1,2-b]pyridazin-2-yl]butan-1-one is CCCC(=O)c1nc2cccnn2c1-c1cc(F)c(Cl)cc1F.
What is the InChIKey of 1-[3-(4-chloro-2,5-difluorophenyl)imidazo[1,2-b]pyridazin-2-yl]butan-1-one?
The InChIKey is XKYVTXHDIDISHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2N3O/c1-2-4-13(23)15-16(22-14(21-15)5-3-6-20-22)9-7-12(19)10(17)8-11(9)18/h3,5-8H,2,4H2,1H3.
What are the key properties of 1-[3-(4-chloro-2,5-difluorophenyl)imidazo[1,2-b]pyridazin-2-yl]butan-1-one?
1-[3-(4-chloro-2,5-difluorophenyl)imidazo[1,2-b]pyridazin-2-yl]butan-1-one has a molecular weight of 335.74 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-2,5-difluorophenyl)imidazo[1,2-b]pyridazin-2-yl]butan-1-one is sourced from PubChem (CID 138598625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).