4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine

C12H10F7N5O — CID 607388

IUPAC4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine
SMILESFC(F)(F)C(F)(F)C(F)(F)c1nnc2ccc(N3CCOCC3)nn12
InChIInChI=1S/C12H10F7N5O/c13-10(14,11(15,16)12(17,18)19)9-21-20-7-1-2-8(22-24(7)9)23-3-5-25-6-4-23/h1-2H,3-6H2
InChIKeyOBSMCEMJAVGBFT-UHFFFAOYSA-N
MW373.23 g/mol
LogP2.25
Rot. Bonds3

About 4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine

4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine (PubChem CID 607388) has the molecular formula C12H10F7N5O and a molecular weight of 373.23 g/mol. Its IUPAC name is 4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine.

Molecular Properties

Compound Name4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine
PubChem CID607388
Molecular FormulaC12H10F7N5O
Molecular Weight373.23 g/mol
Exact Mass373.08
IUPAC Name4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine
SMILESFC(F)(F)C(F)(F)C(F)(F)c1nnc2ccc(N3CCOCC3)nn12
InChIInChI=1S/C12H10F7N5O/c13-10(14,11(15,16)12(17,18)19)9-21-20-7-1-2-8(22-24(7)9)23-3-5-25-6-4-23/h1-2H,3-6H2
InChIKeyOBSMCEMJAVGBFT-UHFFFAOYSA-N
XLogP2.25
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine?
The IUPAC name of 4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine (CID 607388) is 4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine.
What is the SMILES notation for 4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine?
The canonical SMILES for 4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine is FC(F)(F)C(F)(F)C(F)(F)c1nnc2ccc(N3CCOCC3)nn12.
What is the InChIKey of 4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine?
The InChIKey is OBSMCEMJAVGBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F7N5O/c13-10(14,11(15,16)12(17,18)19)9-21-20-7-1-2-8(22-24(7)9)23-3-5-25-6-4-23/h1-2H,3-6H2.
What are the key properties of 4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine?
4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine has a molecular weight of 373.23 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine is sourced from PubChem (CID 607388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).