8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane-6-carbaldehyde

C30H27F6NO2 — CID 87950787

About 8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane-6-carbaldehyde

8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane-6-carbaldehyde (PubChem CID 87950787) has the molecular formula C30H27F6NO2 and a molecular weight of 547.54 g/mol. Its IUPAC name is 8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane-6-carbaldehyde.

Molecular Properties

• Compound Name: 8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane-6-carbaldehyde
• PubChem CID: 87950787
• Molecular Formula: C30H27F6NO2
• Molecular Weight: 547.54 g/mol
• Exact Mass: 547.19
• IUPAC Name: 8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane-6-carbaldehyde
• SMILES: O=CC1CC2(c3ccccc3)C(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC1N2Cc1ccccc1
• InChI: InChI=1S/C30H27F6NO2/c31-29(32,33)24-13-21(14-25(15-24)30(34,35)36)19-39-27-12-11-26-22(18-38)16-28(27,23-9-5-2-6-10-23)37(26)17-20-7-3-1-4-8-20/h1-10,13-15,18,22,26-27H,11-12,16-17,19H2
• InChIKey: HULWIGBUFHMFJX-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.54
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane-6-carbaldehyde?

The IUPAC name of 8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane-6-carbaldehyde (CID 87950787) is 8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane-6-carbaldehyde.

What is the SMILES notation for 8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane-6-carbaldehyde?

The canonical SMILES for 8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane-6-carbaldehyde is O=CC1CC2(c3ccccc3)C(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC1N2Cc1ccccc1.

What is the InChIKey of 8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane-6-carbaldehyde?

The InChIKey is HULWIGBUFHMFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F6NO2/c31-29(32,33)24-13-21(14-25(15-24)30(34,35)36)19-39-27-12-11-26-22(18-38)16-28(27,23-9-5-2-6-10-23)37(26)17-20-7-3-1-4-8-20/h1-10,13-15,18,22,26-27H,11-12,16-17,19H2.

What are the key properties of 8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane-6-carbaldehyde?

8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane-6-carbaldehyde has a molecular weight of 547.54 g/mol, XLogP of 7.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane-6-carbaldehyde is sourced from PubChem (CID 87950787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).