6-(hydroxymethyl)-2-(4,4,4-trifluorobutyl)-4,5-dihydropyridazin-3-one

C9H13F3N2O2 — CID 67150765

IUPAC6-(hydroxymethyl)-2-(4,4,4-trifluorobutyl)-4,5-dihydropyridazin-3-one
SMILESO=C1CCC(CO)=NN1CCCC(F)(F)F
InChIInChI=1S/C9H13F3N2O2/c10-9(11,12)4-1-5-14-8(16)3-2-7(6-15)13-14/h15H,1-6H2
InChIKeyVYPIRYKWIJVSPM-UHFFFAOYSA-N
MW238.21 g/mol
LogP1.30
Rot. Bonds4

About 6-(hydroxymethyl)-2-(4,4,4-trifluorobutyl)-4,5-dihydropyridazin-3-one

6-(hydroxymethyl)-2-(4,4,4-trifluorobutyl)-4,5-dihydropyridazin-3-one (PubChem CID 67150765) has the molecular formula C9H13F3N2O2 and a molecular weight of 238.21 g/mol. Its IUPAC name is 6-(hydroxymethyl)-2-(4,4,4-trifluorobutyl)-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name6-(hydroxymethyl)-2-(4,4,4-trifluorobutyl)-4,5-dihydropyridazin-3-one
PubChem CID67150765
Molecular FormulaC9H13F3N2O2
Molecular Weight238.21 g/mol
Exact Mass238.09
IUPAC Name6-(hydroxymethyl)-2-(4,4,4-trifluorobutyl)-4,5-dihydropyridazin-3-one
SMILESO=C1CCC(CO)=NN1CCCC(F)(F)F
InChIInChI=1S/C9H13F3N2O2/c10-9(11,12)4-1-5-14-8(16)3-2-7(6-15)13-14/h15H,1-6H2
InChIKeyVYPIRYKWIJVSPM-UHFFFAOYSA-N
XLogP1.30
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-2-(4,4,4-trifluorobutyl)-4,5-dihydropyridazin-3-one?
The IUPAC name of 6-(hydroxymethyl)-2-(4,4,4-trifluorobutyl)-4,5-dihydropyridazin-3-one (CID 67150765) is 6-(hydroxymethyl)-2-(4,4,4-trifluorobutyl)-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 6-(hydroxymethyl)-2-(4,4,4-trifluorobutyl)-4,5-dihydropyridazin-3-one?
The canonical SMILES for 6-(hydroxymethyl)-2-(4,4,4-trifluorobutyl)-4,5-dihydropyridazin-3-one is O=C1CCC(CO)=NN1CCCC(F)(F)F.
What is the InChIKey of 6-(hydroxymethyl)-2-(4,4,4-trifluorobutyl)-4,5-dihydropyridazin-3-one?
The InChIKey is VYPIRYKWIJVSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O2/c10-9(11,12)4-1-5-14-8(16)3-2-7(6-15)13-14/h15H,1-6H2.
What are the key properties of 6-(hydroxymethyl)-2-(4,4,4-trifluorobutyl)-4,5-dihydropyridazin-3-one?
6-(hydroxymethyl)-2-(4,4,4-trifluorobutyl)-4,5-dihydropyridazin-3-one has a molecular weight of 238.21 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-2-(4,4,4-trifluorobutyl)-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 67150765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).