2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylethanone;2,2,2-trifluoroacetate

C17H20F3NO3 — CID 87278769

IUPAC2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylethanone;2,2,2-trifluoroacetate
SMILESO=C(C[N+]12CCC(CC1)CC2)c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H20NO.C2HF3O2/c17-15(14-4-2-1-3-5-14)12-16-9-6-13(7-10-16)8-11-16;3-2(4,5)1(6)7/h1-5,13H,6-12H2;(H,6,7)/q+1;/p-1
InChIKeyIOOMDFUKNCYPSO-UHFFFAOYSA-M
MW343.34 g/mol
LogP1.80
Rot. Bonds3

About 2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylethanone;2,2,2-trifluoroacetate

2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylethanone;2,2,2-trifluoroacetate (PubChem CID 87278769) has the molecular formula C17H20F3NO3 and a molecular weight of 343.34 g/mol. Its IUPAC name is 2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylethanone;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylethanone;2,2,2-trifluoroacetate
PubChem CID87278769
Molecular FormulaC17H20F3NO3
Molecular Weight343.34 g/mol
Exact Mass343.14
IUPAC Name2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylethanone;2,2,2-trifluoroacetate
SMILESO=C(C[N+]12CCC(CC1)CC2)c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H20NO.C2HF3O2/c17-15(14-4-2-1-3-5-14)12-16-9-6-13(7-10-16)8-11-16;3-2(4,5)1(6)7/h1-5,13H,6-12H2;(H,6,7)/q+1;/p-1
InChIKeyIOOMDFUKNCYPSO-UHFFFAOYSA-M
XLogP1.80
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-Fluoro-phenyl)-2-piperidin-1-yl-ethanone
CID 16682093
1-(2-Fluorophenyl)-2-(1-piperidinyl)ethanone hydrobromide
CID 16196092
2-(4-Methylpiperidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone;oxalic acid
CID 24792238
1-(4-Fluorophenyl)-2-[4-(4-fluorophenyl)piperidin-1-yl]ethanone
CID 44364232
1-(4-Fluorophenyl)-2-(piperidin-1-yl)ethanone
CID 931478
1-(4-Fluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 1439668
2-(4-Methylpiperidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 2474390
1-(2-Fluorophenyl)-2-(3-methylpiperidin-1-yl)ethanone
CID 4042984
2-[(3-Oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]-1-phenylbutane-1,3-dione;hydrochloride
CID 12758300
2-(3-Oxo-3-phenylpropyl)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
CID 12758305
2-(2-Benzoyl-3-oxobutyl)-3-oxoquinuclidine
CID 12758299
2-(2-Benzoylethyl)-3-oxoquinuclidine
CID 12758304

Frequently Asked Questions

What is the IUPAC name of 2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylethanone;2,2,2-trifluoroacetate?
The IUPAC name of 2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylethanone;2,2,2-trifluoroacetate (CID 87278769) is 2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylethanone;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylethanone;2,2,2-trifluoroacetate?
The canonical SMILES for 2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylethanone;2,2,2-trifluoroacetate is O=C(C[N+]12CCC(CC1)CC2)c1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylethanone;2,2,2-trifluoroacetate?
The InChIKey is IOOMDFUKNCYPSO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20NO.C2HF3O2/c17-15(14-4-2-1-3-5-14)12-16-9-6-13(7-10-16)8-11-16;3-2(4,5)1(6)7/h1-5,13H,6-12H2;(H,6,7)/q+1;/p-1.
What are the key properties of 2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylethanone;2,2,2-trifluoroacetate?
2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylethanone;2,2,2-trifluoroacetate has a molecular weight of 343.34 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylethanone;2,2,2-trifluoroacetate is sourced from PubChem (CID 87278769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).