2-benzhydryl-3-[[4-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid

C30H30F3NO5 — CID 19797449

About 2-benzhydryl-3-[[4-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid

2-benzhydryl-3-[[4-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid (PubChem CID 19797449) has the molecular formula C30H30F3NO5 and a molecular weight of 541.57 g/mol. Its IUPAC name is 2-benzhydryl-3-[[4-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid.

Molecular Properties

• Compound Name: 2-benzhydryl-3-[[4-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
• PubChem CID: 19797449
• Molecular Formula: C30H30F3NO5
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.21
• IUPAC Name: 2-benzhydryl-3-[[4-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
• SMILES: FC(F)(F)c1ccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc1.O=C(O)C(=O)O
• InChI: InChI=1S/C28H28F3NO.C2H2O4/c29-28(30,31)24-13-11-20(12-14-24)19-33-27-23-15-17-32(18-16-23)26(27)25(21-7-3-1-4-8-21)22-9-5-2-6-10-22;3-1(4)2(5)6/h1-14,23,25-27H,15-19H2;(H,3,4)(H,5,6)
• InChIKey: YOQIEWMNGPVFFZ-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-3-[[4-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid?

The IUPAC name of 2-benzhydryl-3-[[4-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid (CID 19797449) is 2-benzhydryl-3-[[4-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid.

What is the SMILES notation for 2-benzhydryl-3-[[4-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid?

The canonical SMILES for 2-benzhydryl-3-[[4-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid is FC(F)(F)c1ccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc1.O=C(O)C(=O)O.

What is the InChIKey of 2-benzhydryl-3-[[4-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid?

The InChIKey is YOQIEWMNGPVFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO.C2H2O4/c29-28(30,31)24-13-11-20(12-14-24)19-33-27-23-15-17-32(18-16-23)26(27)25(21-7-3-1-4-8-21)22-9-5-2-6-10-22;3-1(4)2(5)6/h1-14,23,25-27H,15-19H2;(H,3,4)(H,5,6).

What are the key properties of 2-benzhydryl-3-[[4-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid?

2-benzhydryl-3-[[4-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid has a molecular weight of 541.57 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzhydryl-3-[[4-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid is sourced from PubChem (CID 19797449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).