5-propan-2-yl-3-(trifluoromethyl)-1H-pyridazin-6-one

C8H9F3N2O — CID 168936261

IUPAC5-propan-2-yl-3-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCC(C)c1cc(C(F)(F)F)n[nH]c1=O
InChIInChI=1S/C8H9F3N2O/c1-4(2)5-3-6(8(9,10)11)12-13-7(5)14/h3-4H,1-2H3,(H,13,14)
InChIKeyKNQKVCGOXBKAOI-UHFFFAOYSA-N
MW206.17 g/mol
LogP1.91
Rot. Bonds1

About 5-propan-2-yl-3-(trifluoromethyl)-1H-pyridazin-6-one

5-propan-2-yl-3-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 168936261) has the molecular formula C8H9F3N2O and a molecular weight of 206.17 g/mol. Its IUPAC name is 5-propan-2-yl-3-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-propan-2-yl-3-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID168936261
Molecular FormulaC8H9F3N2O
Molecular Weight206.17 g/mol
Exact Mass206.07
IUPAC Name5-propan-2-yl-3-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCC(C)c1cc(C(F)(F)F)n[nH]c1=O
InChIInChI=1S/C8H9F3N2O/c1-4(2)5-3-6(8(9,10)11)12-13-7(5)14/h3-4H,1-2H3,(H,13,14)
InChIKeyKNQKVCGOXBKAOI-UHFFFAOYSA-N
XLogP1.91
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-3-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 5-propan-2-yl-3-(trifluoromethyl)-1H-pyridazin-6-one (CID 168936261) is 5-propan-2-yl-3-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 5-propan-2-yl-3-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 5-propan-2-yl-3-(trifluoromethyl)-1H-pyridazin-6-one is CC(C)c1cc(C(F)(F)F)n[nH]c1=O.
What is the InChIKey of 5-propan-2-yl-3-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is KNQKVCGOXBKAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O/c1-4(2)5-3-6(8(9,10)11)12-13-7(5)14/h3-4H,1-2H3,(H,13,14).
What are the key properties of 5-propan-2-yl-3-(trifluoromethyl)-1H-pyridazin-6-one?
5-propan-2-yl-3-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 206.17 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-3-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 168936261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).