3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(3-methylbutyl)aniline

C36H40ClF3N2O — CID 10218763

IUPAC3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(3-methylbutyl)aniline
SMILESCC(C)CCNc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C36H40ClF3N2O/c1-27(2)20-21-41-31-17-10-18-32(24-31)43-23-11-22-42(25-30-16-9-19-34(35(30)37)36(38,39)40)26-33(28-12-5-3-6-13-28)29-14-7-4-8-15-29/h3-10,12-19,24,27,33,41H,11,20-23,25-26H2,1-2H3
InChIKeyKOQKHSYTGIBVGI-UHFFFAOYSA-N
MW609.18 g/mol
LogP9.92
Rot. Bonds15

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

3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(3-methylbutyl)aniline (PubChem CID 10218763) has the molecular formula C36H40ClF3N2O and a molecular weight of 609.18 g/mol. Its IUPAC name is 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(3-methylbutyl)aniline.

Molecular Properties

Compound Name3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(3-methylbutyl)aniline
PubChem CID10218763
Molecular FormulaC36H40ClF3N2O
Molecular Weight609.18 g/mol
Exact Mass608.28
IUPAC Name3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(3-methylbutyl)aniline
SMILESCC(C)CCNc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C36H40ClF3N2O/c1-27(2)20-21-41-31-17-10-18-32(24-31)43-23-11-22-42(25-30-16-9-19-34(35(30)37)36(38,39)40)26-33(28-12-5-3-6-13-28)29-14-7-4-8-15-29/h3-10,12-19,24,27,33,41H,11,20-23,25-26H2,1-2H3
InChIKeyKOQKHSYTGIBVGI-UHFFFAOYSA-N
XLogP9.92
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.18
LogP ≤ 59.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(3-methylbutyl)aniline?
The IUPAC name of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(3-methylbutyl)aniline (CID 10218763) is 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(3-methylbutyl)aniline.
What is the SMILES notation for 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(3-methylbutyl)aniline?
The canonical SMILES for 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(3-methylbutyl)aniline is CC(C)CCNc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(3-methylbutyl)aniline?
The InChIKey is KOQKHSYTGIBVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClF3N2O/c1-27(2)20-21-41-31-17-10-18-32(24-31)43-23-11-22-42(25-30-16-9-19-34(35(30)37)36(38,39)40)26-33(28-12-5-3-6-13-28)29-14-7-4-8-15-29/h3-10,12-19,24,27,33,41H,11,20-23,25-26H2,1-2H3.
What are the key properties of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(3-methylbutyl)aniline?
3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(3-methylbutyl)aniline has a molecular weight of 609.18 g/mol, XLogP of 9.92, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(3-methylbutyl)aniline is sourced from PubChem (CID 10218763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).