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

C17H17F6NO5 — CID 19802613

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol;oxalic acid
SMILESO=C(O)C(=O)O.OC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN2CCC1CC2
InChIInChI=1S/C15H15F6NO.C2H2O4/c16-14(17,18)11-5-10(6-12(7-11)15(19,20)21)13(23)8-22-3-1-9(13)2-4-22;3-1(4)2(5)6/h5-7,9,23H,1-4,8H2;(H,3,4)(H,5,6)
InChIKeyQSNWXFHCXMJYEQ-UHFFFAOYSA-N
MW429.31 g/mol
LogP2.79
Rot. Bonds1

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

3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol;oxalic acid (PubChem CID 19802613) has the molecular formula C17H17F6NO5 and a molecular weight of 429.31 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol;oxalic acid.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol;oxalic acid
PubChem CID19802613
Molecular FormulaC17H17F6NO5
Molecular Weight429.31 g/mol
Exact Mass429.10
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol;oxalic acid
SMILESO=C(O)C(=O)O.OC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN2CCC1CC2
InChIInChI=1S/C15H15F6NO.C2H2O4/c16-14(17,18)11-5-10(6-12(7-11)15(19,20)21)13(23)8-22-3-1-9(13)2-4-22;3-1(4)2(5)6/h5-7,9,23H,1-4,8H2;(H,3,4)(H,5,6)
InChIKeyQSNWXFHCXMJYEQ-UHFFFAOYSA-N
XLogP2.79
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(Trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 19802612
3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-[cyclohexyl(phenyl)methyl]-1-azabicyclo[2.2.2]octane;oxalic acid
CID 19098235
2-Benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
CID 19797463
3-[3,5-Bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 19802614
Oxalic acid;3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 19802626
3-[3,5-Bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane;oxalic acid
CID 19802629
2-[[3-[3,5-Bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid
CID 57284272
2-Oxo-2-[[3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]acetic acid
CID 57288336
3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-[cyclohexyl(phenyl)methyl]-1-azabicyclo[2.2.2]octane;oxalic acid;hydrate
CID 88295028
(2R,3S)-2-benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
CID 88367036
(2R,3R)-2-benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
CID 88367113
1-Azabicyclo[2.2.2]octan-4-yl-phenyl-(3-phenylphenyl)methanol;2,2,2-trifluoroacetic acid
CID 146453439

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol;oxalic acid?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol;oxalic acid (CID 19802613) is 3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol;oxalic acid.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol;oxalic acid?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol;oxalic acid is O=C(O)C(=O)O.OC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN2CCC1CC2.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol;oxalic acid?
The InChIKey is QSNWXFHCXMJYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F6NO.C2H2O4/c16-14(17,18)11-5-10(6-12(7-11)15(19,20)21)13(23)8-22-3-1-9(13)2-4-22;3-1(4)2(5)6/h5-7,9,23H,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]octan-3-ol;oxalic acid?
3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol;oxalic acid has a molecular weight of 429.31 g/mol, XLogP of 2.79, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol;oxalic acid is sourced from PubChem (CID 19802613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).