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

C15H15F6NO — CID 19802614

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESOC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN2CCC1CC2
InChIInChI=1S/C15H15F6NO/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/h5-7,9,23H,1-4,8H2
InChIKeyMARUBENJISFXSZ-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.64
Rot. Bonds1

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

3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 19802614) has the molecular formula C15H15F6NO and a molecular weight of 339.28 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID19802614
Molecular FormulaC15H15F6NO
Molecular Weight339.28 g/mol
Exact Mass339.11
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESOC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN2CCC1CC2
InChIInChI=1S/C15H15F6NO/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/h5-7,9,23H,1-4,8H2
InChIKeyMARUBENJISFXSZ-UHFFFAOYSA-N
XLogP3.64
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(Biphenyl-4-yl)-3-hydroxyquinuclidine
CID 9817140
1-(3,3-Diphenyl-propyl)-4-(3-trifluoromethyl-phenyl)-piperidin-4-ol
CID 11743914
2-Quinuclidinemethanol, alpha,alpha-diphenyl-
CID 3045613
3-Biphenyl-3-yl-1-aza-bicyclo[2.2.2]octan-3-ol
CID 9925666
3-(4''-Fluoro-biphenyl-4-yl)-1-aza-bicyclo[2.2.2]octan-3-ol
CID 10357278
(R)-3-(3-methoxyquinuclidin-3-yl)-1,1-bis(3-(trifluoromethyl)phenyl)prop-2-yn-1-ol
CID 44406424
3-Quinuclidinol, 2-methylene-3-phenyl-, hydrochloride
CID 3067892
3-Quinuclidinol, 2-methylene-3-(o-tolyl)-, hydrochloride
CID 3067895
1-Methyl-2-methylidene-3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol chloride
CID 9550833
3-(4-Cyclohexyl-phenyl)-1-aza-bicyclo[2.2.2]octan-3-ol
CID 44332041
3-(4-Methylphenyl)-1-azabicyclo[2.2.2]octan-3-ol;hydrochloride
CID 6463336
Quinuclidinium, 3-hydroxy-1-methyl-2-methylene-3-phenyl-, iodide
CID 3067893

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol (CID 19802614) is 3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol is 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?
The InChIKey is MARUBENJISFXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F6NO/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/h5-7,9,23H,1-4,8H2.
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol?
3-[3,5-bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 339.28 g/mol, XLogP of 3.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 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 is sourced from PubChem (CID 19802614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).