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

C16H18F3NO2 — CID 11438383

IUPAC1-benzyl-5-ethyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate
SMILESCCC1=CCC[N+](Cc2ccccc2)=C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H18N.C2HF3O2/c1-2-13-9-6-10-15(11-13)12-14-7-4-3-5-8-14;3-2(4,5)1(6)7/h3-5,7-9,11H,2,6,10,12H2,1H3;(H,6,7)/q+1;/p-1
InChIKeyANEZGMUVIKUGTP-UHFFFAOYSA-M
MW313.32 g/mol
LogP2.31
Rot. Bonds3

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

1-benzyl-5-ethyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate (PubChem CID 11438383) has the molecular formula C16H18F3NO2 and a molecular weight of 313.32 g/mol. Its IUPAC name is 1-benzyl-5-ethyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-benzyl-5-ethyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate
PubChem CID11438383
Molecular FormulaC16H18F3NO2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name1-benzyl-5-ethyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate
SMILESCCC1=CCC[N+](Cc2ccccc2)=C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H18N.C2HF3O2/c1-2-13-9-6-10-15(11-13)12-14-7-4-3-5-8-14;3-2(4,5)1(6)7/h3-5,7-9,11H,2,6,10,12H2,1H3;(H,6,7)/q+1;/p-1
InChIKeyANEZGMUVIKUGTP-UHFFFAOYSA-M
XLogP2.31
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.31
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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-ethyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 1-benzyl-5-ethyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate (CID 11438383) is 1-benzyl-5-ethyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-benzyl-5-ethyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 1-benzyl-5-ethyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate is CCC1=CCC[N+](Cc2ccccc2)=C1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-benzyl-5-ethyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate?
The InChIKey is ANEZGMUVIKUGTP-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18N.C2HF3O2/c1-2-13-9-6-10-15(11-13)12-14-7-4-3-5-8-14;3-2(4,5)1(6)7/h3-5,7-9,11H,2,6,10,12H2,1H3;(H,6,7)/q+1;/p-1.
What are the key properties of 1-benzyl-5-ethyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate?
1-benzyl-5-ethyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate has a molecular weight of 313.32 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-ethyl-2,3-dihydropyridin-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 11438383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).