9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]nonan-3-ol

C23H26F3NO2 — CID 171956888

IUPAC9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]nonan-3-ol
SMILESOC1(Cc2ccccc2OC(F)(F)F)CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C23H26F3NO2/c24-23(25,26)29-21-12-5-4-9-18(21)13-22(28)14-19-10-6-11-20(15-22)27(19)16-17-7-2-1-3-8-17/h1-5,7-9,12,19-20,28H,6,10-11,13-16H2
InChIKeyKJNXIRJRDMVLBK-UHFFFAOYSA-N
MW405.46 g/mol
LogP5.08
Rot. Bonds5

About 9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]nonan-3-ol

9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]nonan-3-ol (PubChem CID 171956888) has the molecular formula C23H26F3NO2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]nonan-3-ol
PubChem CID171956888
Molecular FormulaC23H26F3NO2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]nonan-3-ol
SMILESOC1(Cc2ccccc2OC(F)(F)F)CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C23H26F3NO2/c24-23(25,26)29-21-12-5-4-9-18(21)13-22(28)14-19-10-6-11-20(15-22)27(19)16-17-7-2-1-3-8-17/h1-5,7-9,12,19-20,28H,6,10-11,13-16H2
InChIKeyKJNXIRJRDMVLBK-UHFFFAOYSA-N
XLogP5.08
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.46
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(trifluoromethoxy)phenyl]methyl]-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171956892
8-benzyl-3-[[3-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171956906
8-benzyl-3-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171959064
9-benzyl-3-[(2,6-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171962131
8-benzyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171956781
9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene
CID 171968215
9H-fluoren-9-ylmethyl 3-hydroxy-3-[[2-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956879
8-benzyl-3-[(2,6-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171962124
(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octane
CID 67134573
9-benzyl-3-pentyl-9-azabicyclo[3.3.1]nonan-3-ol
CID 171952834
9-benzyl-3-(4-methoxybutyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171952059
8-benzyl-3-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171961758

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]nonan-3-ol (CID 171956888) is 9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]nonan-3-ol is OC1(Cc2ccccc2OC(F)(F)F)CC2CCCC(C1)N2Cc1ccccc1.
What is the InChIKey of 9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]nonan-3-ol?
The InChIKey is KJNXIRJRDMVLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO2/c24-23(25,26)29-21-12-5-4-9-18(21)13-22(28)14-19-10-6-11-20(15-22)27(19)16-17-7-2-1-3-8-17/h1-5,7-9,12,19-20,28H,6,10-11,13-16H2.
What are the key properties of 9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]nonan-3-ol?
9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]nonan-3-ol has a molecular weight of 405.46 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171956888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).