3-but-3-en-2-yl-1-methyl-5-(trifluoromethyl)pyridin-2-one

C11H12F3NO — CID 144581585

IUPAC3-but-3-en-2-yl-1-methyl-5-(trifluoromethyl)pyridin-2-one
SMILESC=CC(C)c1cc(C(F)(F)F)cn(C)c1=O
InChIInChI=1S/C11H12F3NO/c1-4-7(2)9-5-8(11(12,13)14)6-15(3)10(9)16/h4-7H,1H2,2-3H3
InChIKeyTVMHEFVRUPTGTQ-UHFFFAOYSA-N
MW231.22 g/mol
LogP2.69
Rot. Bonds2

About 3-but-3-en-2-yl-1-methyl-5-(trifluoromethyl)pyridin-2-one

3-but-3-en-2-yl-1-methyl-5-(trifluoromethyl)pyridin-2-one (PubChem CID 144581585) has the molecular formula C11H12F3NO and a molecular weight of 231.22 g/mol. Its IUPAC name is 3-but-3-en-2-yl-1-methyl-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-but-3-en-2-yl-1-methyl-5-(trifluoromethyl)pyridin-2-one
PubChem CID144581585
Molecular FormulaC11H12F3NO
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name3-but-3-en-2-yl-1-methyl-5-(trifluoromethyl)pyridin-2-one
SMILESC=CC(C)c1cc(C(F)(F)F)cn(C)c1=O
InChIInChI=1S/C11H12F3NO/c1-4-7(2)9-5-8(11(12,13)14)6-15(3)10(9)16/h4-7H,1H2,2-3H3
InChIKeyTVMHEFVRUPTGTQ-UHFFFAOYSA-N
XLogP2.69
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-en-2-yl-1-methyl-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-but-3-en-2-yl-1-methyl-5-(trifluoromethyl)pyridin-2-one (CID 144581585) is 3-but-3-en-2-yl-1-methyl-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-but-3-en-2-yl-1-methyl-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-but-3-en-2-yl-1-methyl-5-(trifluoromethyl)pyridin-2-one is C=CC(C)c1cc(C(F)(F)F)cn(C)c1=O.
What is the InChIKey of 3-but-3-en-2-yl-1-methyl-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is TVMHEFVRUPTGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO/c1-4-7(2)9-5-8(11(12,13)14)6-15(3)10(9)16/h4-7H,1H2,2-3H3.
What are the key properties of 3-but-3-en-2-yl-1-methyl-5-(trifluoromethyl)pyridin-2-one?
3-but-3-en-2-yl-1-methyl-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 231.22 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-en-2-yl-1-methyl-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 144581585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).