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

C8H9F3N2O — CID 171493124

IUPAC3-propan-2-yl-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCC(C)c1cc(C(F)(F)F)c(=O)[nH]n1
InChIInChI=1S/C8H9F3N2O/c1-4(2)6-3-5(8(9,10)11)7(14)13-12-6/h3-4H,1-2H3,(H,13,14)
InChIKeyPWNOIXOXUSXGAG-UHFFFAOYSA-N
MW206.17 g/mol
LogP1.91
Rot. Bonds1

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

3-propan-2-yl-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 171493124) has the molecular formula C8H9F3N2O and a molecular weight of 206.17 g/mol. Its IUPAC name is 3-propan-2-yl-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-propan-2-yl-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID171493124
Molecular FormulaC8H9F3N2O
Molecular Weight206.17 g/mol
Exact Mass206.07
IUPAC Name3-propan-2-yl-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCC(C)c1cc(C(F)(F)F)c(=O)[nH]n1
InChIInChI=1S/C8H9F3N2O/c1-4(2)6-3-5(8(9,10)11)7(14)13-12-6/h3-4H,1-2H3,(H,13,14)
InChIKeyPWNOIXOXUSXGAG-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 3-propan-2-yl-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 3-propan-2-yl-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 171493124) is 3-propan-2-yl-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-propan-2-yl-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-propan-2-yl-5-(trifluoromethyl)-1H-pyridazin-6-one is CC(C)c1cc(C(F)(F)F)c(=O)[nH]n1.
What is the InChIKey of 3-propan-2-yl-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is PWNOIXOXUSXGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O/c1-4(2)6-3-5(8(9,10)11)7(14)13-12-6/h3-4H,1-2H3,(H,13,14).
What are the key properties of 3-propan-2-yl-5-(trifluoromethyl)-1H-pyridazin-6-one?
3-propan-2-yl-5-(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 3-propan-2-yl-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 171493124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).