2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C34H29ClF9NO2 — CID 118224526

About 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 118224526) has the molecular formula C34H29ClF9NO2 and a molecular weight of 690.05 g/mol. Its IUPAC name is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

• Compound Name: 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
• PubChem CID: 118224526
• Molecular Formula: C34H29ClF9NO2
• Molecular Weight: 690.05 g/mol
• Exact Mass: 689.17
• IUPAC Name: 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
• SMILES: OC(c1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C34H29ClF9NO2/c35-30-25(14-7-17-29(30)32(36,37)38)21-45(22-28(23-10-3-1-4-11-23)24-12-5-2-6-13-24)18-9-19-47-27-16-8-15-26(20-27)31(46,33(39,40)41)34(42,43)44/h1-8,10-17,20,28,46H,9,18-19,21-22H2
• InChIKey: AMFVOIGGTYRARJ-UHFFFAOYSA-N
• XLogP: 9.77
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.05
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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]-1,1,1,3,3,3-hexafluoropropan-2-ol?

The IUPAC name of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 118224526) is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

What is the SMILES notation for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

The canonical SMILES for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is OC(c1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

The InChIKey is AMFVOIGGTYRARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClF9NO2/c35-30-25(14-7-17-29(30)32(36,37)38)21-45(22-28(23-10-3-1-4-11-23)24-12-5-2-6-13-24)18-9-19-47-27-16-8-15-26(20-27)31(46,33(39,40)41)34(42,43)44/h1-8,10-17,20,28,46H,9,18-19,21-22H2.

What are the key properties of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 690.05 g/mol, XLogP of 9.77, 12 rotatable bonds, 1 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]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 118224526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).