1-benzyl-5-methyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate

C15H16F3NO2 — CID 11243495

IUPAC1-benzyl-5-methyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate
SMILESCC1=CCC[N+](Cc2ccccc2)=C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H16N.C2HF3O2/c1-12-6-5-9-14(10-12)11-13-7-3-2-4-8-13;3-2(4,5)1(6)7/h2-4,6-8,10H,5,9,11H2,1H3;(H,6,7)/q+1;/p-1
InChIKeyFOVVTUYIADCHBB-UHFFFAOYSA-M
MW299.29 g/mol
LogP1.92
Rot. Bonds2

About 1-benzyl-5-methyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate

1-benzyl-5-methyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate (PubChem CID 11243495) has the molecular formula C15H16F3NO2 and a molecular weight of 299.29 g/mol. Its IUPAC name is 1-benzyl-5-methyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-benzyl-5-methyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate
PubChem CID11243495
Molecular FormulaC15H16F3NO2
Molecular Weight299.29 g/mol
Exact Mass299.11
IUPAC Name1-benzyl-5-methyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate
SMILESCC1=CCC[N+](Cc2ccccc2)=C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H16N.C2HF3O2/c1-12-6-5-9-14(10-12)11-13-7-3-2-4-8-13;3-2(4,5)1(6)7/h2-4,6-8,10H,5,9,11H2,1H3;(H,6,7)/q+1;/p-1
InChIKeyFOVVTUYIADCHBB-UHFFFAOYSA-M
XLogP1.92
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ammonium, benzyltriethyl-, acetate
CID 52126
Benzyltrimethylammonium acetate
CID 13086341
6-(4-Phenylbutyl)-6-azoniaspiro[3.5]non-5-ene;2,2,2-trifluoroacetate
CID 168288526
5-methylidene-1-(4-phenylbutyl)-3,4-dihydro-2H-pyridin-1-ium;2,2,2-trifluoroacetate
CID 168294003
1-Benzyl-5-ethyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate
CID 11438383
1-Benzyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate
CID 15144815
1-Benzyl-1,2,5,6-tetrahydropyridinium trifluoroacetate
CID 129748317
Allyl benzyl dimethyl ammonium acetate
CID 87883753
N,N-dimethyl-N-ethylbenzylammonium acetate
CID 88516311
Benzyl(trimethyl)azanium;2,2,2-trifluoroacetate
CID 21902828
Benzyl(triethyl)azanium;2,2,2-trifluoroacetate
CID 22399837
(1-Benzylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
CID 57468110

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-methyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 1-benzyl-5-methyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate (CID 11243495) is 1-benzyl-5-methyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-benzyl-5-methyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 1-benzyl-5-methyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate is CC1=CCC[N+](Cc2ccccc2)=C1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-benzyl-5-methyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate?
The InChIKey is FOVVTUYIADCHBB-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16N.C2HF3O2/c1-12-6-5-9-14(10-12)11-13-7-3-2-4-8-13;3-2(4,5)1(6)7/h2-4,6-8,10H,5,9,11H2,1H3;(H,6,7)/q+1;/p-1.
What are the key properties of 1-benzyl-5-methyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate?
1-benzyl-5-methyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate has a molecular weight of 299.29 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-methyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 11243495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).