1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane

C15H17F6N2+ — CID 102126954

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESFC(F)(F)c1cc(C[N+]23CCN(CC2)CC3)cc(C(F)(F)F)c1
InChIInChI=1S/C15H17F6N2/c16-14(17,18)12-7-11(8-13(9-12)15(19,20)21)10-23-4-1-22(2-5-23)3-6-23/h7-9H,1-6,10H2/q+1
InChIKeyPFUSESGUQHEKED-UHFFFAOYSA-N
MW339.30 g/mol
LogP3.37
Rot. Bonds2

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane (PubChem CID 102126954) has the molecular formula C15H17F6N2+ and a molecular weight of 339.30 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane
PubChem CID102126954
Molecular FormulaC15H17F6N2+
Molecular Weight339.30 g/mol
Exact Mass339.13
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESFC(F)(F)c1cc(C[N+]23CCN(CC2)CC3)cc(C(F)(F)F)c1
InChIInChI=1S/C15H17F6N2/c16-14(17,18)12-7-11(8-13(9-12)15(19,20)21)10-23-4-1-22(2-5-23)3-6-23/h7-9H,1-6,10H2/q+1
InChIKeyPFUSESGUQHEKED-UHFFFAOYSA-N
XLogP3.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane
CID 162611283
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 87929151
1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;hydrobromide
CID 162568084
diphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol
CID 11519400
[3,5-bis(trifluoromethyl)phenyl]methylsulfonylazanide
CID 152764715
1-ethyl-3,5-bis(trifluoromethyl)benzene;methanamine
CID 142869600
(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpiperazine
CID 95656913
1-prop-2-ynyl-3,5-bis(trifluoromethyl)benzene
CID 91263123
3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one;hydrochloride
CID 142664980
1-[3,5-bis(trifluoromethyl)phenyl]butan-2-amine
CID 79020904
(E)-3-[3,5-bis(trifluoromethyl)phenyl]-1-fluoroprop-1-en-1-amine
CID 173495553
[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]methanamine
CID 118342936

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane (CID 102126954) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane is FC(F)(F)c1cc(C[N+]23CCN(CC2)CC3)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane?
The InChIKey is PFUSESGUQHEKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F6N2/c16-14(17,18)12-7-11(8-13(9-12)15(19,20)21)10-23-4-1-22(2-5-23)3-6-23/h7-9H,1-6,10H2/q+1.
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane has a molecular weight of 339.30 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 102126954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).