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

C33H34ClF3N2O — CID 10218484

IUPAC3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-ethylaniline
SMILESCCNc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C33H34ClF3N2O/c1-2-38-28-17-10-18-29(22-28)40-21-11-20-39(23-27-16-9-19-31(32(27)34)33(35,36)37)24-30(25-12-5-3-6-13-25)26-14-7-4-8-15-26/h3-10,12-19,22,30,38H,2,11,20-21,23-24H2,1H3
InChIKeyQSQDXXWOZBGNFL-UHFFFAOYSA-N
MW567.10 g/mol
LogP8.89
Rot. Bonds13

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

3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-ethylaniline (PubChem CID 10218484) has the molecular formula C33H34ClF3N2O and a molecular weight of 567.10 g/mol. Its IUPAC name is 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-ethylaniline.

Molecular Properties

Compound Name3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-ethylaniline
PubChem CID10218484
Molecular FormulaC33H34ClF3N2O
Molecular Weight567.10 g/mol
Exact Mass566.23
IUPAC Name3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-ethylaniline
SMILESCCNc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C33H34ClF3N2O/c1-2-38-28-17-10-18-29(22-28)40-21-11-20-39(23-27-16-9-19-31(32(27)34)33(35,36)37)24-30(25-12-5-3-6-13-25)26-14-7-4-8-15-26/h3-10,12-19,22,30,38H,2,11,20-21,23-24H2,1H3
InChIKeyQSQDXXWOZBGNFL-UHFFFAOYSA-N
XLogP8.89
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.10
LogP ≤ 58.89
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-ethylaniline?
The IUPAC name of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-ethylaniline (CID 10218484) is 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-ethylaniline.
What is the SMILES notation for 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-ethylaniline?
The canonical SMILES for 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-ethylaniline is 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-ethylaniline?
The InChIKey is QSQDXXWOZBGNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClF3N2O/c1-2-38-28-17-10-18-29(22-28)40-21-11-20-39(23-27-16-9-19-31(32(27)34)33(35,36)37)24-30(25-12-5-3-6-13-25)26-14-7-4-8-15-26/h3-10,12-19,22,30,38H,2,11,20-21,23-24H2,1H3.
What are the key properties of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-ethylaniline?
3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-ethylaniline has a molecular weight of 567.10 g/mol, XLogP of 8.89, 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-ethylaniline is sourced from PubChem (CID 10218484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).