4-(1-benzofuran-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one

C13H7F3N2O2 — CID 25015100

IUPAC4-(1-benzofuran-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(-c2cc3ccccc3o2)c1C(F)(F)F
InChIInChI=1S/C13H7F3N2O2/c14-13(15,16)11-8(6-17-18-12(11)19)10-5-7-3-1-2-4-9(7)20-10/h1-6H,(H,18,19)
InChIKeyKAEBKOUEHZBTAU-UHFFFAOYSA-N
MW280.20 g/mol
LogP3.20
Rot. Bonds1

About 4-(1-benzofuran-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one

4-(1-benzofuran-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 25015100) has the molecular formula C13H7F3N2O2 and a molecular weight of 280.20 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID25015100
Molecular FormulaC13H7F3N2O2
Molecular Weight280.20 g/mol
Exact Mass280.05
IUPAC Name4-(1-benzofuran-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(-c2cc3ccccc3o2)c1C(F)(F)F
InChIInChI=1S/C13H7F3N2O2/c14-13(15,16)11-8(6-17-18-12(11)19)10-5-7-3-1-2-4-9(7)20-10/h1-6H,(H,18,19)
InChIKeyKAEBKOUEHZBTAU-UHFFFAOYSA-N
XLogP3.20
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.20
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-(1-benzofuran-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 25015100) is 4-(1-benzofuran-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-(1-benzofuran-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one is O=c1[nH]ncc(-c2cc3ccccc3o2)c1C(F)(F)F.
What is the InChIKey of 4-(1-benzofuran-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is KAEBKOUEHZBTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O2/c14-13(15,16)11-8(6-17-18-12(11)19)10-5-7-3-1-2-4-9(7)20-10/h1-6H,(H,18,19).
What are the key properties of 4-(1-benzofuran-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-(1-benzofuran-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 280.20 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 25015100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).