diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol

C28H29F3NO+ — CID 11548279

IUPACdiphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol
SMILESOC(c1ccccc1)(c1ccccc1)C12CC[N+](Cc3ccc(C(F)(F)F)cc3)(CC1)CC2
InChIInChI=1S/C28H29F3NO/c29-28(30,31)25-13-11-22(12-14-25)21-32-18-15-26(16-19-32,17-20-32)27(33,23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,33H,15-21H2/q+1
InChIKeyQXAPWRBHHNADEW-UHFFFAOYSA-N
MW452.54 g/mol
LogP6.14
Rot. Bonds5

About diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol

diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol (PubChem CID 11548279) has the molecular formula C28H29F3NO+ and a molecular weight of 452.54 g/mol. Its IUPAC name is diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol.

Molecular Properties

Compound Namediphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol
PubChem CID11548279
Molecular FormulaC28H29F3NO+
Molecular Weight452.54 g/mol
Exact Mass452.22
IUPAC Namediphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol
SMILESOC(c1ccccc1)(c1ccccc1)C12CC[N+](Cc3ccc(C(F)(F)F)cc3)(CC1)CC2
InChIInChI=1S/C28H29F3NO/c29-28(30,31)25-13-11-22(12-14-25)21-32-18-15-26(16-19-32,17-20-32)27(33,23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,33H,15-21H2/q+1
InChIKeyQXAPWRBHHNADEW-UHFFFAOYSA-N
XLogP6.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(Biphenyl-4-yl)-3-hydroxyquinuclidine
CID 9817140
1-Benzhydryl-4-p-tolylpiperidin-4-ol
CID 9924923
1-Benzhydryl-4-phenylpiperidin-4-ol
CID 10269001
4-(4-Fluorophenyl)-1,3-dimethyl-2,6-diphenylpiperidin-4-ol
CID 2729786
1-Benzhydryl-4-(4-fluorophenyl)piperidin-4-ol
CID 10089987
1-(1,2-Diphenylethyl)-4-phenylpiperidin-4-ol
CID 44426814
4-Phenyl-1-(phenyl(p-tolyl)methyl)piperidin-4-ol
CID 44426828
1-Benzhydryl-4-(2-fluorophenyl)piperidin-4-ol
CID 44430007
1-Benzhydryl-4-(3-fluorophenyl)piperidin-4-ol
CID 44430008
1-Benzhydryl-4-(4-ethylphenyl)piperidin-4-ol
CID 44430012
Diphenyl-[1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide
CID 42625943
9-Benzhydryl-3-phenyl-9-azabicyclo[3.3.1]nonan-3-ol
CID 10156821

Frequently Asked Questions

What is the IUPAC name of diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol?
The IUPAC name of diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol (CID 11548279) is diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol.
What is the SMILES notation for diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol?
The canonical SMILES for diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol is OC(c1ccccc1)(c1ccccc1)C12CC[N+](Cc3ccc(C(F)(F)F)cc3)(CC1)CC2.
What is the InChIKey of diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol?
The InChIKey is QXAPWRBHHNADEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3NO/c29-28(30,31)25-13-11-22(12-14-25)21-32-18-15-26(16-19-32,17-20-32)27(33,23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,33H,15-21H2/q+1.
What are the key properties of diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol?
diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol has a molecular weight of 452.54 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol is sourced from PubChem (CID 11548279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).