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

C36H40ClF3N2O — CID 10312318

IUPAC3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2,2-dimethylpropyl)aniline
SMILESCC(C)(C)CNc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C36H40ClF3N2O/c1-35(2,3)26-41-30-18-11-19-31(23-30)43-22-12-21-42(24-29-17-10-20-33(34(29)37)36(38,39)40)25-32(27-13-6-4-7-14-27)28-15-8-5-9-16-28/h4-11,13-20,23,32,41H,12,21-22,24-26H2,1-3H3
InChIKeyOZZQGKDWYUZVOJ-UHFFFAOYSA-N
MW609.18 g/mol
LogP9.92
Rot. Bonds13

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

3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2,2-dimethylpropyl)aniline (PubChem CID 10312318) 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-(2,2-dimethylpropyl)aniline.

Molecular Properties

Compound Name3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2,2-dimethylpropyl)aniline
PubChem CID10312318
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-(2,2-dimethylpropyl)aniline
SMILESCC(C)(C)CNc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C36H40ClF3N2O/c1-35(2,3)26-41-30-18-11-19-31(23-30)43-22-12-21-42(24-29-17-10-20-33(34(29)37)36(38,39)40)25-32(27-13-6-4-7-14-27)28-15-8-5-9-16-28/h4-11,13-20,23,32,41H,12,21-22,24-26H2,1-3H3
InChIKeyOZZQGKDWYUZVOJ-UHFFFAOYSA-N
XLogP9.92
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
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-(2,2-dimethylpropyl)aniline?
The IUPAC name of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2,2-dimethylpropyl)aniline (CID 10312318) is 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2,2-dimethylpropyl)aniline.
What is the SMILES notation for 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2,2-dimethylpropyl)aniline?
The canonical SMILES for 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2,2-dimethylpropyl)aniline is CC(C)(C)CNc1cccc(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-(2,2-dimethylpropyl)aniline?
The InChIKey is OZZQGKDWYUZVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClF3N2O/c1-35(2,3)26-41-30-18-11-19-31(23-30)43-22-12-21-42(24-29-17-10-20-33(34(29)37)36(38,39)40)25-32(27-13-6-4-7-14-27)28-15-8-5-9-16-28/h4-11,13-20,23,32,41H,12,21-22,24-26H2,1-3H3.
What are the key properties of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2,2-dimethylpropyl)aniline?
3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2,2-dimethylpropyl)aniline has a molecular weight of 609.18 g/mol, XLogP of 9.92, 13 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-(2,2-dimethylpropyl)aniline is sourced from PubChem (CID 10312318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).