3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane;oxalic acid

C17H17F6NO4 — CID 19802629

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane;oxalic acid
SMILESFC(F)(F)c1cc(C2CN3CCC2CC3)cc(C(F)(F)F)c1.O=C(O)C(=O)O
InChIInChI=1S/C15H15F6N.C2H2O4/c16-14(17,18)11-5-10(6-12(7-11)15(19,20)21)13-8-22-3-1-9(13)2-4-22;3-1(4)2(5)6/h5-7,9,13H,1-4,8H2;(H,3,4)(H,5,6)
InChIKeyPOIGVFKITUWFCG-UHFFFAOYSA-N
MW413.31 g/mol
LogP3.69
Rot. Bonds1

About 3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane;oxalic acid

3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane;oxalic acid (PubChem CID 19802629) has the molecular formula C17H17F6NO4 and a molecular weight of 413.31 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane;oxalic acid.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane;oxalic acid
PubChem CID19802629
Molecular FormulaC17H17F6NO4
Molecular Weight413.31 g/mol
Exact Mass413.11
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane;oxalic acid
SMILESFC(F)(F)c1cc(C2CN3CCC2CC3)cc(C(F)(F)F)c1.O=C(O)C(=O)O
InChIInChI=1S/C15H15F6N.C2H2O4/c16-14(17,18)11-5-10(6-12(7-11)15(19,20)21)13-8-22-3-1-9(13)2-4-22;3-1(4)2(5)6/h5-7,9,13H,1-4,8H2;(H,3,4)(H,5,6)
InChIKeyPOIGVFKITUWFCG-UHFFFAOYSA-N
XLogP3.69
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Piperidine, 1-propyl-3-(3-(trifluoromethyl)phenyl)-, ethanedioate (1:1)
CID 3053802
Oxalic acid;1-(2-phenylpropyl)piperidine
CID 23724331
4-(3-Benzylphenyl)-1-methylpiperidine;oxalic acid
CID 90674647
3-[3,5-Bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol;oxalic acid
CID 19802613
Oxalic acid;3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane
CID 19802633
1-(2-Phenylethyl)-1-azoniabicyclo[2.2.2]octane;2,2,2-trifluoroacetate
CID 142663026
1-(3-Phenylpropyl)-1-azoniabicyclo[2.2.2]octane;2,2,2-trifluoroacetate
CID 142663027
Oxalate;1-propyl-3-[3-(trifluoromethyl)phenyl]piperidine
CID 21152978
4-[(2-Fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154890872
3-(2,3-Dimethylphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid
CID 19802622
1-Methyl-4-(3-toluyl)piperidine oxalate
CID 20311714
2-Benzhydryl-1-azabicyclo[2.2.2]octane;oxalic acid
CID 162315074

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane;oxalic acid?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane;oxalic acid (CID 19802629) is 3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane;oxalic acid.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane;oxalic acid?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane;oxalic acid is FC(F)(F)c1cc(C2CN3CCC2CC3)cc(C(F)(F)F)c1.O=C(O)C(=O)O.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane;oxalic acid?
The InChIKey is POIGVFKITUWFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F6N.C2H2O4/c16-14(17,18)11-5-10(6-12(7-11)15(19,20)21)13-8-22-3-1-9(13)2-4-22;3-1(4)2(5)6/h5-7,9,13H,1-4,8H2;(H,3,4)(H,5,6).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane;oxalic acid?
3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane;oxalic acid has a molecular weight of 413.31 g/mol, XLogP of 3.69, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane;oxalic acid is sourced from PubChem (CID 19802629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).