6-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]hexan-1-amine

C37H42ClF3N2O — CID 69254388

About 6-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]hexan-1-amine

6-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]hexan-1-amine (PubChem CID 69254388) has the molecular formula C37H42ClF3N2O and a molecular weight of 623.20 g/mol. Its IUPAC name is 6-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]hexan-1-amine.

Molecular Properties

• Compound Name: 6-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]hexan-1-amine
• PubChem CID: 69254388
• Molecular Formula: C37H42ClF3N2O
• Molecular Weight: 623.20 g/mol
• Exact Mass: 622.29
• IUPAC Name: 6-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]hexan-1-amine
• SMILES: NCCCCCCc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
• InChI: InChI=1S/C37H42ClF3N2O/c38-36-32(20-12-22-35(36)37(39,40)41)27-43(28-34(30-16-6-3-7-17-30)31-18-8-4-9-19-31)24-13-25-44-33-21-11-15-29(26-33)14-5-1-2-10-23-42/h3-4,6-9,11-12,15-22,26,34H,1-2,5,10,13-14,23-25,27-28,42H2
• InChIKey: LHHFWDJRBTZIDC-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 38.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.20
LogP ≤ 5	9.52
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 6-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]hexan-1-amine?

The IUPAC name of 6-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]hexan-1-amine (CID 69254388) is 6-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]hexan-1-amine.

What is the SMILES notation for 6-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]hexan-1-amine?

The canonical SMILES for 6-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]hexan-1-amine is NCCCCCCc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1.

What is the InChIKey of 6-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]hexan-1-amine?

The InChIKey is LHHFWDJRBTZIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClF3N2O/c38-36-32(20-12-22-35(36)37(39,40)41)27-43(28-34(30-16-6-3-7-17-30)31-18-8-4-9-19-31)24-13-25-44-33-21-11-15-29(26-33)14-5-1-2-10-23-42/h3-4,6-9,11-12,15-22,26,34H,1-2,5,10,13-14,23-25,27-28,42H2.

What are the key properties of 6-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]hexan-1-amine?

6-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]hexan-1-amine has a molecular weight of 623.20 g/mol, XLogP of 9.52, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]hexan-1-amine is sourced from PubChem (CID 69254388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).