1-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pent-3-en-2-one

C12H12F3NO2 — CID 70838050

IUPAC1-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pent-3-en-2-one
SMILESCOCC(=O)C=C(C)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C12H12F3NO2/c1-8(5-10(17)7-18-2)9-3-4-11(16-6-9)12(13,14)15/h3-6H,7H2,1-2H3
InChIKeyOMHHJEZCZBTBQD-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.72
Rot. Bonds4

About 1-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pent-3-en-2-one

1-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pent-3-en-2-one (PubChem CID 70838050) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is 1-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pent-3-en-2-one.

Molecular Properties

Compound Name1-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pent-3-en-2-one
PubChem CID70838050
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name1-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pent-3-en-2-one
SMILESCOCC(=O)C=C(C)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C12H12F3NO2/c1-8(5-10(17)7-18-2)9-3-4-11(16-6-9)12(13,14)15/h3-6H,7H2,1-2H3
InChIKeyOMHHJEZCZBTBQD-UHFFFAOYSA-N
XLogP2.72
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-enoate
CID 148628577
methyl 3-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
CID 170922910
bis[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 87948655
3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanenitrile
CID 68703655
5-(4-methoxybuta-2,3-dien-2-yl)-2-(trifluoromethyl)pyridine
CID 176990281
2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one
CID 59943629
N-methyl-N-[2-[methyl-[6-(trifluoromethyl)pyridine-3-carbonyl]amino]ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 112843302
2-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-1-one
CID 162613726
6-(trifluoromethyl)pyridine-3-carbohydrazide;dihydrochloride
CID 175168012
2-bromo-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone;hydrobromide
CID 131636933
butyl 6-(trifluoromethyl)pyridine-3-carboxylate
CID 112725076
4-methoxy-3-methyl-3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid
CID 120532280

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pent-3-en-2-one?
The IUPAC name of 1-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pent-3-en-2-one (CID 70838050) is 1-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pent-3-en-2-one.
What is the SMILES notation for 1-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pent-3-en-2-one?
The canonical SMILES for 1-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pent-3-en-2-one is COCC(=O)C=C(C)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 1-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pent-3-en-2-one?
The InChIKey is OMHHJEZCZBTBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-8(5-10(17)7-18-2)9-3-4-11(16-6-9)12(13,14)15/h3-6H,7H2,1-2H3.
What are the key properties of 1-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pent-3-en-2-one?
1-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pent-3-en-2-one has a molecular weight of 259.23 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pent-3-en-2-one is sourced from PubChem (CID 70838050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).