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

C17H22F3NO2 — CID 142663026

IUPAC1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octane;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.c1ccc(CC[N+]23CCC(CC2)CC3)cc1
InChIInChI=1S/C15H22N.C2HF3O2/c1-2-4-14(5-3-1)6-10-16-11-7-15(8-12-16)9-13-16;3-2(4,5)1(6)7/h1-5,15H,6-13H2;(H,6,7)/q+1;/p-1
InChIKeyFANOTLLGZRAPGO-UHFFFAOYSA-M
MW329.36 g/mol
LogP2.16
Rot. Bonds3

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

1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octane;2,2,2-trifluoroacetate (PubChem CID 142663026) has the molecular formula C17H22F3NO2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octane;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octane;2,2,2-trifluoroacetate
PubChem CID142663026
Molecular FormulaC17H22F3NO2
Molecular Weight329.36 g/mol
Exact Mass329.16
IUPAC Name1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octane;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.c1ccc(CC[N+]23CCC(CC2)CC3)cc1
InChIInChI=1S/C15H22N.C2HF3O2/c1-2-4-14(5-3-1)6-10-16-11-7-15(8-12-16)9-13-16;3-2(4,5)1(6)7/h1-5,15H,6-13H2;(H,6,7)/q+1;/p-1
InChIKeyFANOTLLGZRAPGO-UHFFFAOYSA-M
XLogP2.16
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.16
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-(Trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane
CID 19802608
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-Benzhydrylidenepiperidin-1-yl) 2,2,2-trifluoroacetate
CID 67359011
1-(2-Phenylethyl)piperidine;2,2,2-trifluoroacetic acid
CID 71278451
2-(1-Azoniabicyclo[2.2.2]octan-1-yl)-1-phenylethanone;2,2,2-trifluoroacetate
CID 87278769
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
1-[2-(4-Fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octane
CID 123913820
1-(3-Phenylpropyl)-1-azoniabicyclo[2.2.2]octane;2,2,2-trifluoroacetate
CID 142663027
Acetic acid;1-(cyclohexylmethyl)piperidine;trifluoromethylbenzene
CID 143215846

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octane;2,2,2-trifluoroacetate?
The IUPAC name of 1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octane;2,2,2-trifluoroacetate (CID 142663026) is 1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octane;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octane;2,2,2-trifluoroacetate?
The canonical SMILES for 1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octane;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.c1ccc(CC[N+]23CCC(CC2)CC3)cc1.
What is the InChIKey of 1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octane;2,2,2-trifluoroacetate?
The InChIKey is FANOTLLGZRAPGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22N.C2HF3O2/c1-2-4-14(5-3-1)6-10-16-11-7-15(8-12-16)9-13-16;3-2(4,5)1(6)7/h1-5,15H,6-13H2;(H,6,7)/q+1;/p-1.
What are the key properties of 1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octane;2,2,2-trifluoroacetate?
1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octane;2,2,2-trifluoroacetate has a molecular weight of 329.36 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octane;2,2,2-trifluoroacetate is sourced from PubChem (CID 142663026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).