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

C35H38ClF3N2O — CID 10218683

IUPAC3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2-methylpropyl)aniline
SMILESCC(C)CNc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C35H38ClF3N2O/c1-26(2)23-40-30-17-10-18-31(22-30)42-21-11-20-41(24-29-16-9-19-33(34(29)36)35(37,38)39)25-32(27-12-5-3-6-13-27)28-14-7-4-8-15-28/h3-10,12-19,22,26,32,40H,11,20-21,23-25H2,1-2H3
InChIKeyHAEGONUYVZUTTO-UHFFFAOYSA-N
MW595.15 g/mol
LogP9.53
Rot. Bonds14

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

3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2-methylpropyl)aniline (PubChem CID 10218683) has the molecular formula C35H38ClF3N2O and a molecular weight of 595.15 g/mol. Its IUPAC name is 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2-methylpropyl)aniline.

Molecular Properties

Compound Name3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2-methylpropyl)aniline
PubChem CID10218683
Molecular FormulaC35H38ClF3N2O
Molecular Weight595.15 g/mol
Exact Mass594.26
IUPAC Name3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2-methylpropyl)aniline
SMILESCC(C)CNc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C35H38ClF3N2O/c1-26(2)23-40-30-17-10-18-31(22-30)42-21-11-20-41(24-29-16-9-19-33(34(29)36)35(37,38)39)25-32(27-12-5-3-6-13-27)28-14-7-4-8-15-28/h3-10,12-19,22,26,32,40H,11,20-21,23-25H2,1-2H3
InChIKeyHAEGONUYVZUTTO-UHFFFAOYSA-N
XLogP9.53
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.15
LogP ≤ 59.53
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-methylpropyl)aniline?
The IUPAC name of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2-methylpropyl)aniline (CID 10218683) is 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2-methylpropyl)aniline.
What is the SMILES notation for 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2-methylpropyl)aniline?
The canonical SMILES for 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2-methylpropyl)aniline is CC(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-methylpropyl)aniline?
The InChIKey is HAEGONUYVZUTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClF3N2O/c1-26(2)23-40-30-17-10-18-31(22-30)42-21-11-20-41(24-29-16-9-19-33(34(29)36)35(37,38)39)25-32(27-12-5-3-6-13-27)28-14-7-4-8-15-28/h3-10,12-19,22,26,32,40H,11,20-21,23-25H2,1-2H3.
What are the key properties of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2-methylpropyl)aniline?
3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2-methylpropyl)aniline has a molecular weight of 595.15 g/mol, XLogP of 9.53, 14 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-methylpropyl)aniline is sourced from PubChem (CID 10218683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).