2-(4-ethylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone

C16H15F3NO+ — CID 118027484

IUPAC2-(4-ethylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESCCc1cc[n+](CC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H15F3NO/c1-2-12-7-9-20(10-8-12)11-15(21)13-3-5-14(6-4-13)16(17,18)19/h3-10H,2,11H2,1H3/q+1
InChIKeyJPOWEKJLKDXUGM-UHFFFAOYSA-N
MW294.30 g/mol
LogP3.44
Rot. Bonds4

About 2-(4-ethylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone

2-(4-ethylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 118027484) has the molecular formula C16H15F3NO+ and a molecular weight of 294.30 g/mol. Its IUPAC name is 2-(4-ethylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(4-ethylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID118027484
Molecular FormulaC16H15F3NO+
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name2-(4-ethylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESCCc1cc[n+](CC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H15F3NO/c1-2-12-7-9-20(10-8-12)11-15(21)13-3-5-14(6-4-13)16(17,18)19/h3-10H,2,11H2,1H3/q+1
InChIKeyJPOWEKJLKDXUGM-UHFFFAOYSA-N
XLogP3.44
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-2-(4-ethylpyridin-1-ium-1-yl)ethanone
CID 8857646
ethyl 4-(2-pyrazin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139735729
2-isoquinolin-2-ium-2-yl-1-[4-(trifluoromethyl)phenyl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139740464
1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile
CID 88820015
propyl 4-(2-pyridin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731478
1-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 63411308
1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione
CID 22947144
1-[4-[2-(4-benzylpyridin-1-ium-1-yl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90486718
1-[4-(trifluoromethyl)phenyl]-2-(trifluoromethylsulfanyl)ethanone
CID 122399699
1-phenacylpyridin-1-ium-4-carboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732053
1-ethyl-4-[4-(trifluoromethyl)phenyl]benzene
CID 19095059
1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 11459571

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-(4-ethylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone (CID 118027484) is 2-(4-ethylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-(4-ethylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-(4-ethylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone is CCc1cc[n+](CC(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-(4-ethylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is JPOWEKJLKDXUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3NO/c1-2-12-7-9-20(10-8-12)11-15(21)13-3-5-14(6-4-13)16(17,18)19/h3-10H,2,11H2,1H3/q+1.
What are the key properties of 2-(4-ethylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone?
2-(4-ethylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 294.30 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 118027484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).