1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octane;2,2,2-trifluoroacetate

C18H24F3NO2 — CID 142663027

IUPAC1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octane;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.c1ccc(CCC[N+]23CCC(CC2)CC3)cc1
InChIInChI=1S/C16H24N.C2HF3O2/c1-2-5-15(6-3-1)7-4-11-17-12-8-16(9-13-17)10-14-17;3-2(4,5)1(6)7/h1-3,5-6,16H,4,7-14H2;(H,6,7)/q+1;/p-1
InChIKeyBJXRYAWJJMHWIB-UHFFFAOYSA-M
MW343.39 g/mol
LogP2.55
Rot. Bonds4

About 1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octane;2,2,2-trifluoroacetate

1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octane;2,2,2-trifluoroacetate (PubChem CID 142663027) has the molecular formula C18H24F3NO2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octane;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octane;2,2,2-trifluoroacetate
PubChem CID142663027
Molecular FormulaC18H24F3NO2
Molecular Weight343.39 g/mol
Exact Mass343.18
IUPAC Name1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octane;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.c1ccc(CCC[N+]23CCC(CC2)CC3)cc1
InChIInChI=1S/C16H24N.C2HF3O2/c1-2-5-15(6-3-1)7-4-11-17-12-8-16(9-13-17)10-14-17;3-2(4,5)1(6)7/h1-3,5-6,16H,4,7-14H2;(H,6,7)/q+1;/p-1
InChIKeyBJXRYAWJJMHWIB-UHFFFAOYSA-M
XLogP2.55
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3,5-Bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane;oxalic acid
CID 19802629
Oxalic acid;3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane
CID 19802633
(4-Phenylpiperidin-1-yl) 2,2,2-trifluoroacetate
CID 57289962
(4-Benzhydrylidenepiperidin-1-yl) 2,2,2-trifluoroacetate
CID 67359011
1-(2-Phenylethyl)piperidine;2,2,2-trifluoroacetic acid
CID 71278451
Fluoro 2-(4-benzhydrylidenepiperidin-1-yl)-2,2-difluoroacetate
CID 118679428
Fluoro 2-(4-benzhydrylpiperidin-1-yl)-2,2-difluoroacetate
CID 118679449
(1-Methyl-3-phenylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
CID 123194535
(3E)-3-[3-(3-fluorophenyl)propylidene]-1-azabicyclo[2.2.2]octane
CID 134171706
[4-[2-(4-Fluorophenyl)ethyl]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 134366953
1-(2-Phenylethyl)-1-azoniabicyclo[2.2.2]octane;2,2,2-trifluoroacetate
CID 142663026
Acetic acid;1-(1-cyclohexyl-4-methylpent-4-en-2-ynyl)piperidine;trifluoromethylbenzene
CID 143215770

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octane;2,2,2-trifluoroacetate?
The IUPAC name of 1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octane;2,2,2-trifluoroacetate (CID 142663027) is 1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octane;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octane;2,2,2-trifluoroacetate?
The canonical SMILES for 1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octane;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.c1ccc(CCC[N+]23CCC(CC2)CC3)cc1.
What is the InChIKey of 1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octane;2,2,2-trifluoroacetate?
The InChIKey is BJXRYAWJJMHWIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H24N.C2HF3O2/c1-2-5-15(6-3-1)7-4-11-17-12-8-16(9-13-17)10-14-17;3-2(4,5)1(6)7/h1-3,5-6,16H,4,7-14H2;(H,6,7)/q+1;/p-1.
What are the key properties of 1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octane;2,2,2-trifluoroacetate?
1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octane;2,2,2-trifluoroacetate has a molecular weight of 343.39 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octane;2,2,2-trifluoroacetate is sourced from PubChem (CID 142663027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).