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

C37H34ClF3N2O — CID 10312347

IUPAC3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-phenylaniline
SMILESFC(F)(F)c1cccc(CN(CCCOc2cccc(Nc3ccccc3)c2)CC(c2ccccc2)c2ccccc2)c1Cl
InChIInChI=1S/C37H34ClF3N2O/c38-36-30(17-10-22-35(36)37(39,40)41)26-43(27-34(28-13-4-1-5-14-28)29-15-6-2-7-16-29)23-12-24-44-33-21-11-20-32(25-33)42-31-18-8-3-9-19-31/h1-11,13-22,25,34,42H,12,23-24,26-27H2
InChIKeyZHEBKAGUBIJENW-UHFFFAOYSA-N
MW615.14 g/mol
LogP10.21
Rot. Bonds13

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

3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-phenylaniline (PubChem CID 10312347) has the molecular formula C37H34ClF3N2O and a molecular weight of 615.14 g/mol. Its IUPAC name is 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-phenylaniline.

Molecular Properties

Compound Name3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-phenylaniline
PubChem CID10312347
Molecular FormulaC37H34ClF3N2O
Molecular Weight615.14 g/mol
Exact Mass614.23
IUPAC Name3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-phenylaniline
SMILESFC(F)(F)c1cccc(CN(CCCOc2cccc(Nc3ccccc3)c2)CC(c2ccccc2)c2ccccc2)c1Cl
InChIInChI=1S/C37H34ClF3N2O/c38-36-30(17-10-22-35(36)37(39,40)41)26-43(27-34(28-13-4-1-5-14-28)29-15-6-2-7-16-29)23-12-24-44-33-21-11-20-32(25-33)42-31-18-8-3-9-19-31/h1-11,13-22,25,34,42H,12,23-24,26-27H2
InChIKeyZHEBKAGUBIJENW-UHFFFAOYSA-N
XLogP10.21
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.14
LogP ≤ 510.21
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-phenylaniline?
The IUPAC name of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-phenylaniline (CID 10312347) is 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-phenylaniline.
What is the SMILES notation for 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-phenylaniline?
The canonical SMILES for 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-phenylaniline is FC(F)(F)c1cccc(CN(CCCOc2cccc(Nc3ccccc3)c2)CC(c2ccccc2)c2ccccc2)c1Cl.
What is the InChIKey of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-phenylaniline?
The InChIKey is ZHEBKAGUBIJENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34ClF3N2O/c38-36-30(17-10-22-35(36)37(39,40)41)26-43(27-34(28-13-4-1-5-14-28)29-15-6-2-7-16-29)23-12-24-44-33-21-11-20-32(25-33)42-31-18-8-3-9-19-31/h1-11,13-22,25,34,42H,12,23-24,26-27H2.
What are the key properties of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-phenylaniline?
3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-phenylaniline has a molecular weight of 615.14 g/mol, XLogP of 10.21, 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-phenylaniline is sourced from PubChem (CID 10312347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).