2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]acetaldehyde

C33H31ClF3NO2 — CID 86598296

About 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]acetaldehyde

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]acetaldehyde (PubChem CID 86598296) has the molecular formula C33H31ClF3NO2 and a molecular weight of 566.06 g/mol. Its IUPAC name is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]acetaldehyde
• PubChem CID: 86598296
• Molecular Formula: C33H31ClF3NO2
• Molecular Weight: 566.06 g/mol
• Exact Mass: 565.20
• IUPAC Name: 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]acetaldehyde
• SMILES: O=CCc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
• InChI: InChI=1S/C33H31ClF3NO2/c34-32-28(15-8-17-31(32)33(35,36)37)23-38(19-9-21-40-29-16-7-10-25(22-29)18-20-39)24-30(26-11-3-1-4-12-26)27-13-5-2-6-14-27/h1-8,10-17,20,22,30H,9,18-19,21,23-24H2
• InChIKey: RAKJOOLXAIAXEA-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.06
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]acetaldehyde?

The IUPAC name of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]acetaldehyde (CID 86598296) is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]acetaldehyde.

What is the SMILES notation for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]acetaldehyde?

The canonical SMILES for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]acetaldehyde is O=CCc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1.

What is the InChIKey of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]acetaldehyde?

The InChIKey is RAKJOOLXAIAXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF3NO2/c34-32-28(15-8-17-31(32)33(35,36)37)23-38(19-9-21-40-29-16-7-10-25(22-29)18-20-39)24-30(26-11-3-1-4-12-26)27-13-5-2-6-14-27/h1-8,10-17,20,22,30H,9,18-19,21,23-24H2.

What are the key properties of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]acetaldehyde?

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]acetaldehyde has a molecular weight of 566.06 g/mol, XLogP of 8.20, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]acetaldehyde is sourced from PubChem (CID 86598296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).