3-methoxy-2-pent-4-enyl-6-(trifluoromethyl)-1H-pyridin-4-one

C12H14F3NO2 — CID 101453261

IUPAC3-methoxy-2-pent-4-enyl-6-(trifluoromethyl)-1H-pyridin-4-one
SMILESC=CCCCc1[nH]c(C(F)(F)F)cc(=O)c1OC
InChIInChI=1S/C12H14F3NO2/c1-3-4-5-6-8-11(18-2)9(17)7-10(16-8)12(13,14)15/h3,7H,1,4-6H2,2H3,(H,16,17)
InChIKeyYUBOIPMTHNDBOS-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.91
Rot. Bonds5

About 3-methoxy-2-pent-4-enyl-6-(trifluoromethyl)-1H-pyridin-4-one

3-methoxy-2-pent-4-enyl-6-(trifluoromethyl)-1H-pyridin-4-one (PubChem CID 101453261) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 3-methoxy-2-pent-4-enyl-6-(trifluoromethyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name3-methoxy-2-pent-4-enyl-6-(trifluoromethyl)-1H-pyridin-4-one
PubChem CID101453261
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name3-methoxy-2-pent-4-enyl-6-(trifluoromethyl)-1H-pyridin-4-one
SMILESC=CCCCc1[nH]c(C(F)(F)F)cc(=O)c1OC
InChIInChI=1S/C12H14F3NO2/c1-3-4-5-6-8-11(18-2)9(17)7-10(16-8)12(13,14)15/h3,7H,1,4-6H2,2H3,(H,16,17)
InChIKeyYUBOIPMTHNDBOS-UHFFFAOYSA-N
XLogP2.91
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Pyridinol, 2-(1,1-dimethylethyl)-3-methoxy-6-(trifluoromethyl)-
CID 11368671
2-Isopropyl-3-methoxy-6-(trifluoromethyl)pyridine-4-ol
CID 11572207
2-Ethyl-3-methoxy-6-(trifluoromethyl)pyridin-4-ol
CID 11658612
2-[(2S)-butan-2-yl]-3-methoxy-6-(trifluoromethyl)-1H-pyridin-4-one
CID 44134316
2-tert-butyl-3-methoxy-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyridin-4-one
CID 46178209
3-methoxy-2-methyl-6-(trifluoromethyl)-1H-pyridin-4-one
CID 101453260
2-(Difluoromethyl)-4-hydroxy-3-methoxy-6-methylpyridine
CID 118803497
2-(Difluoromethyl)-4-hydroxy-3-methoxypyridine-6-acetonitrile
CID 118814775
2-(Bromomethyl)-6-(difluoromethyl)-4-hydroxy-3-methoxypyridine
CID 118832799
2-(Difluoromethyl)-3,6-dimethoxy-4-hydroxypyridine
CID 118842972
6-(difluoromethyl)-3-methoxy-2-methyl-1H-pyridin-4-one
CID 130083117
6-(bromomethyl)-2-(difluoromethyl)-3-methoxy-1H-pyridin-4-one
CID 130083247

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-pent-4-enyl-6-(trifluoromethyl)-1H-pyridin-4-one?
The IUPAC name of 3-methoxy-2-pent-4-enyl-6-(trifluoromethyl)-1H-pyridin-4-one (CID 101453261) is 3-methoxy-2-pent-4-enyl-6-(trifluoromethyl)-1H-pyridin-4-one.
What is the SMILES notation for 3-methoxy-2-pent-4-enyl-6-(trifluoromethyl)-1H-pyridin-4-one?
The canonical SMILES for 3-methoxy-2-pent-4-enyl-6-(trifluoromethyl)-1H-pyridin-4-one is C=CCCCc1[nH]c(C(F)(F)F)cc(=O)c1OC.
What is the InChIKey of 3-methoxy-2-pent-4-enyl-6-(trifluoromethyl)-1H-pyridin-4-one?
The InChIKey is YUBOIPMTHNDBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-3-4-5-6-8-11(18-2)9(17)7-10(16-8)12(13,14)15/h3,7H,1,4-6H2,2H3,(H,16,17).
What are the key properties of 3-methoxy-2-pent-4-enyl-6-(trifluoromethyl)-1H-pyridin-4-one?
3-methoxy-2-pent-4-enyl-6-(trifluoromethyl)-1H-pyridin-4-one has a molecular weight of 261.24 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-pent-4-enyl-6-(trifluoromethyl)-1H-pyridin-4-one is sourced from PubChem (CID 101453261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).