2-(4-aminobutan-2-yl)-6-(trifluoromethyl)pyridazin-3-one

C9H12F3N3O — CID 122239440

IUPAC2-(4-aminobutan-2-yl)-6-(trifluoromethyl)pyridazin-3-one
SMILESCC(CCN)n1nc(C(F)(F)F)ccc1=O
InChIInChI=1S/C9H12F3N3O/c1-6(4-5-13)15-8(16)3-2-7(14-15)9(10,11)12/h2-3,6H,4-5,13H2,1H3
InChIKeyOLQTTWRUSOKYRM-UHFFFAOYSA-N
MW235.21 g/mol
LogP1.17
Rot. Bonds3

About 2-(4-aminobutan-2-yl)-6-(trifluoromethyl)pyridazin-3-one

2-(4-aminobutan-2-yl)-6-(trifluoromethyl)pyridazin-3-one (PubChem CID 122239440) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 2-(4-aminobutan-2-yl)-6-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-(4-aminobutan-2-yl)-6-(trifluoromethyl)pyridazin-3-one
PubChem CID122239440
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name2-(4-aminobutan-2-yl)-6-(trifluoromethyl)pyridazin-3-one
SMILESCC(CCN)n1nc(C(F)(F)F)ccc1=O
InChIInChI=1S/C9H12F3N3O/c1-6(4-5-13)15-8(16)3-2-7(14-15)9(10,11)12/h2-3,6H,4-5,13H2,1H3
InChIKeyOLQTTWRUSOKYRM-UHFFFAOYSA-N
XLogP1.17
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutan-2-yl)-6-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-(4-aminobutan-2-yl)-6-(trifluoromethyl)pyridazin-3-one (CID 122239440) is 2-(4-aminobutan-2-yl)-6-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-(4-aminobutan-2-yl)-6-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-(4-aminobutan-2-yl)-6-(trifluoromethyl)pyridazin-3-one is CC(CCN)n1nc(C(F)(F)F)ccc1=O.
What is the InChIKey of 2-(4-aminobutan-2-yl)-6-(trifluoromethyl)pyridazin-3-one?
The InChIKey is OLQTTWRUSOKYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-6(4-5-13)15-8(16)3-2-7(14-15)9(10,11)12/h2-3,6H,4-5,13H2,1H3.
What are the key properties of 2-(4-aminobutan-2-yl)-6-(trifluoromethyl)pyridazin-3-one?
2-(4-aminobutan-2-yl)-6-(trifluoromethyl)pyridazin-3-one has a molecular weight of 235.21 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutan-2-yl)-6-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 122239440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).