9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene

C23H24F3NO — CID 171968215

IUPAC9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene
SMILESFC(F)(F)Oc1ccccc1CC1=CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C23H24F3NO/c24-23(25,26)28-22-12-5-4-9-19(22)13-18-14-20-10-6-11-21(15-18)27(20)16-17-7-2-1-3-8-17/h1-5,7-9,12,14,20-21H,6,10-11,13,15-16H2
InChIKeyOKMUMUGXXIYZNB-UHFFFAOYSA-N
MW387.44 g/mol
LogP5.88
Rot. Bonds5

About 9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene

9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene (PubChem CID 171968215) has the molecular formula C23H24F3NO and a molecular weight of 387.44 g/mol. Its IUPAC name is 9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene.

Molecular Properties

Compound Name9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene
PubChem CID171968215
Molecular FormulaC23H24F3NO
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene
SMILESFC(F)(F)Oc1ccccc1CC1=CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C23H24F3NO/c24-23(25,26)28-22-12-5-4-9-19(22)13-18-14-20-10-6-11-21(15-18)27(20)16-17-7-2-1-3-8-17/h1-5,7-9,12,14,20-21H,6,10-11,13,15-16H2
InChIKeyOKMUMUGXXIYZNB-UHFFFAOYSA-N
XLogP5.88
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-benzyl-3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene
CID 171969820
9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171956888
9-benzyl-7-[[2-(difluoromethoxy)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969244
9-benzyl-3-decyl-9-azabicyclo[3.3.1]non-2-ene
CID 171970336
lithium 9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-olate
CID 102525351
9-benzyl-3-(2-ethoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971041
9-benzyl-7-[(2-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971473
8-benzyl-3-[(3-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene
CID 171971578
(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octane
CID 67134573
9-benzyl-3-(oxetan-3-yl)-9-azabicyclo[3.3.1]non-2-ene
CID 171974612
9-benzyl-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171968666
8-benzyl-3-[2-(2-ethoxyphenoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene
CID 171969286

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene?
The IUPAC name of 9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene (CID 171968215) is 9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene.
What is the SMILES notation for 9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene?
The canonical SMILES for 9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene is FC(F)(F)Oc1ccccc1CC1=CC2CCCC(C1)N2Cc1ccccc1.
What is the InChIKey of 9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene?
The InChIKey is OKMUMUGXXIYZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO/c24-23(25,26)28-22-12-5-4-9-19(22)13-18-14-20-10-6-11-21(15-18)27(20)16-17-7-2-1-3-8-17/h1-5,7-9,12,14,20-21H,6,10-11,13,15-16H2.
What are the key properties of 9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene?
9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene has a molecular weight of 387.44 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene is sourced from PubChem (CID 171968215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).