4,5,6-trifluoro-2-(oxan-2-yl)pyridazin-3-one

C9H9F3N2O2 — CID 102420902

IUPAC4,5,6-trifluoro-2-(oxan-2-yl)pyridazin-3-one
SMILESO=c1c(F)c(F)c(F)nn1C1CCCCO1
InChIInChI=1S/C9H9F3N2O2/c10-6-7(11)9(15)14(13-8(6)12)5-3-1-2-4-16-5/h5H,1-4H2
InChIKeyBIXCERZJHNUXPS-UHFFFAOYSA-N
MW234.18 g/mol
LogP1.36
Rot. Bonds1

About 4,5,6-trifluoro-2-(oxan-2-yl)pyridazin-3-one

4,5,6-trifluoro-2-(oxan-2-yl)pyridazin-3-one (PubChem CID 102420902) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is 4,5,6-trifluoro-2-(oxan-2-yl)pyridazin-3-one.

Molecular Properties

Compound Name4,5,6-trifluoro-2-(oxan-2-yl)pyridazin-3-one
PubChem CID102420902
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name4,5,6-trifluoro-2-(oxan-2-yl)pyridazin-3-one
SMILESO=c1c(F)c(F)c(F)nn1C1CCCCO1
InChIInChI=1S/C9H9F3N2O2/c10-6-7(11)9(15)14(13-8(6)12)5-3-1-2-4-16-5/h5H,1-4H2
InChIKeyBIXCERZJHNUXPS-UHFFFAOYSA-N
XLogP1.36
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-trifluoro-2-(oxan-2-yl)pyridazin-3-one?
The IUPAC name of 4,5,6-trifluoro-2-(oxan-2-yl)pyridazin-3-one (CID 102420902) is 4,5,6-trifluoro-2-(oxan-2-yl)pyridazin-3-one.
What is the SMILES notation for 4,5,6-trifluoro-2-(oxan-2-yl)pyridazin-3-one?
The canonical SMILES for 4,5,6-trifluoro-2-(oxan-2-yl)pyridazin-3-one is O=c1c(F)c(F)c(F)nn1C1CCCCO1.
What is the InChIKey of 4,5,6-trifluoro-2-(oxan-2-yl)pyridazin-3-one?
The InChIKey is BIXCERZJHNUXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c10-6-7(11)9(15)14(13-8(6)12)5-3-1-2-4-16-5/h5H,1-4H2.
What are the key properties of 4,5,6-trifluoro-2-(oxan-2-yl)pyridazin-3-one?
4,5,6-trifluoro-2-(oxan-2-yl)pyridazin-3-one has a molecular weight of 234.18 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trifluoro-2-(oxan-2-yl)pyridazin-3-one is sourced from PubChem (CID 102420902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).