4-[(2S)-but-3-en-2-yl]-2-methyl-6-(trifluoromethyl)pyridazin-3-one

C10H11F3N2O — CID 170589116

IUPAC4-[(2S)-but-3-en-2-yl]-2-methyl-6-(trifluoromethyl)pyridazin-3-one
SMILESC=C[C@H](C)c1cc(C(F)(F)F)nn(C)c1=O
InChIInChI=1S/C10H11F3N2O/c1-4-6(2)7-5-8(10(11,12)13)14-15(3)9(7)16/h4-6H,1H2,2-3H3/t6-/m0/s1
InChIKeySEBPPAVXLYSVDE-LURJTMIESA-N
MW232.20 g/mol
LogP2.09
Rot. Bonds2

About 4-[(2S)-but-3-en-2-yl]-2-methyl-6-(trifluoromethyl)pyridazin-3-one

4-[(2S)-but-3-en-2-yl]-2-methyl-6-(trifluoromethyl)pyridazin-3-one (PubChem CID 170589116) has the molecular formula C10H11F3N2O and a molecular weight of 232.20 g/mol. Its IUPAC name is 4-[(2S)-but-3-en-2-yl]-2-methyl-6-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-[(2S)-but-3-en-2-yl]-2-methyl-6-(trifluoromethyl)pyridazin-3-one
PubChem CID170589116
Molecular FormulaC10H11F3N2O
Molecular Weight232.20 g/mol
Exact Mass232.08
IUPAC Name4-[(2S)-but-3-en-2-yl]-2-methyl-6-(trifluoromethyl)pyridazin-3-one
SMILESC=C[C@H](C)c1cc(C(F)(F)F)nn(C)c1=O
InChIInChI=1S/C10H11F3N2O/c1-4-6(2)7-5-8(10(11,12)13)14-15(3)9(7)16/h4-6H,1H2,2-3H3/t6-/m0/s1
InChIKeySEBPPAVXLYSVDE-LURJTMIESA-N
XLogP2.09
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4E)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-(trifluoromethyl)pyrazol-3-one
CID 59887946
2,4-Dimethyl-6-(trifluoromethyl)pyridazin-3-one
CID 137453954
2,4-Dimethyl-6-(trifluoromethyl)pyridazin-3-one;ethane
CID 142521701
2-Methyl-6-propan-2-yl-5-(trifluoromethyl)pyridazin-3-one
CID 162773660
2-Methyl-4-propan-2-yl-6-(trifluoromethyl)pyridazin-3-one
CID 170588729
2-(2,2-Difluoroethyl)-6-propan-2-ylpyridazin-3-one
CID 176725895
2-(2,2-Difluoroethyl)-4-propan-2-ylpyridazin-3-one
CID 178099321
4-Propan-2-yl-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 178099526
4-Methyl-2-propyl-6-(trifluoromethyl)pyridazin-3-one
CID 162611344
4-Ethyl-2,6-dimethylpyridazin-3-one
CID 59120442
2,4-Dimethyl-6-propan-2-ylpyridazin-3-one
CID 139522047
2,6-Dimethyl-4-propan-2-ylpyridazin-3-one
CID 153243583

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-but-3-en-2-yl]-2-methyl-6-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 4-[(2S)-but-3-en-2-yl]-2-methyl-6-(trifluoromethyl)pyridazin-3-one (CID 170589116) is 4-[(2S)-but-3-en-2-yl]-2-methyl-6-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 4-[(2S)-but-3-en-2-yl]-2-methyl-6-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 4-[(2S)-but-3-en-2-yl]-2-methyl-6-(trifluoromethyl)pyridazin-3-one is C=C[C@H](C)c1cc(C(F)(F)F)nn(C)c1=O.
What is the InChIKey of 4-[(2S)-but-3-en-2-yl]-2-methyl-6-(trifluoromethyl)pyridazin-3-one?
The InChIKey is SEBPPAVXLYSVDE-LURJTMIESA-N. The full InChI is InChI=1S/C10H11F3N2O/c1-4-6(2)7-5-8(10(11,12)13)14-15(3)9(7)16/h4-6H,1H2,2-3H3/t6-/m0/s1.
What are the key properties of 4-[(2S)-but-3-en-2-yl]-2-methyl-6-(trifluoromethyl)pyridazin-3-one?
4-[(2S)-but-3-en-2-yl]-2-methyl-6-(trifluoromethyl)pyridazin-3-one has a molecular weight of 232.20 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-but-3-en-2-yl]-2-methyl-6-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 170589116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).