2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one

C11H8F3N3O — CID 177327559

IUPAC2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
SMILESO=c1cccnn1Cc1ncccc1C(F)(F)F
InChIInChI=1S/C11H8F3N3O/c12-11(13,14)8-3-1-5-15-9(8)7-17-10(18)4-2-6-16-17/h1-6H,7H2
InChIKeyVTBPAWSQOQWFOX-UHFFFAOYSA-N
MW255.20 g/mol
LogP1.71
Rot. Bonds2

About 2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one

2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one (PubChem CID 177327559) has the molecular formula C11H8F3N3O and a molecular weight of 255.20 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
PubChem CID177327559
Molecular FormulaC11H8F3N3O
Molecular Weight255.20 g/mol
Exact Mass255.06
IUPAC Name2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one
SMILESO=c1cccnn1Cc1ncccc1C(F)(F)F
InChIInChI=1S/C11H8F3N3O/c12-11(13,14)8-3-1-5-15-9(8)7-17-10(18)4-2-6-16-17/h1-6H,7H2
InChIKeyVTBPAWSQOQWFOX-UHFFFAOYSA-N
XLogP1.71
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?
The IUPAC name of 2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one (CID 177327559) is 2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one.
What is the SMILES notation for 2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?
The canonical SMILES for 2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one is O=c1cccnn1Cc1ncccc1C(F)(F)F.
What is the InChIKey of 2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?
The InChIKey is VTBPAWSQOQWFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O/c12-11(13,14)8-3-1-5-15-9(8)7-17-10(18)4-2-6-16-17/h1-6H,7H2.
What are the key properties of 2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one?
2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one has a molecular weight of 255.20 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one is sourced from PubChem (CID 177327559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).