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

C37H42ClF3N2O — CID 10218818

IUPAC3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2-ethylbutyl)aniline
SMILESCCC(CC)CNc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C37H42ClF3N2O/c1-3-28(4-2)25-42-32-19-12-20-33(24-32)44-23-13-22-43(26-31-18-11-21-35(36(31)38)37(39,40)41)27-34(29-14-7-5-8-15-29)30-16-9-6-10-17-30/h5-12,14-21,24,28,34,42H,3-4,13,22-23,25-27H2,1-2H3
InChIKeyVDMCFZQIYBOMIX-UHFFFAOYSA-N
MW623.20 g/mol
LogP10.31
Rot. Bonds16

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

3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2-ethylbutyl)aniline (PubChem CID 10218818) has the molecular formula C37H42ClF3N2O and a molecular weight of 623.20 g/mol. Its IUPAC name is 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2-ethylbutyl)aniline.

Molecular Properties

Compound Name3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2-ethylbutyl)aniline
PubChem CID10218818
Molecular FormulaC37H42ClF3N2O
Molecular Weight623.20 g/mol
Exact Mass622.29
IUPAC Name3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2-ethylbutyl)aniline
SMILESCCC(CC)CNc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C37H42ClF3N2O/c1-3-28(4-2)25-42-32-19-12-20-33(24-32)44-23-13-22-43(26-31-18-11-21-35(36(31)38)37(39,40)41)27-34(29-14-7-5-8-15-29)30-16-9-6-10-17-30/h5-12,14-21,24,28,34,42H,3-4,13,22-23,25-27H2,1-2H3
InChIKeyVDMCFZQIYBOMIX-UHFFFAOYSA-N
XLogP10.31
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.20
LogP ≤ 510.31
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-ethylbutyl)aniline?
The IUPAC name of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2-ethylbutyl)aniline (CID 10218818) is 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2-ethylbutyl)aniline.
What is the SMILES notation for 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2-ethylbutyl)aniline?
The canonical SMILES for 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2-ethylbutyl)aniline is CCC(CC)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-ethylbutyl)aniline?
The InChIKey is VDMCFZQIYBOMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClF3N2O/c1-3-28(4-2)25-42-32-19-12-20-33(24-32)44-23-13-22-43(26-31-18-11-21-35(36(31)38)37(39,40)41)27-34(29-14-7-5-8-15-29)30-16-9-6-10-17-30/h5-12,14-21,24,28,34,42H,3-4,13,22-23,25-27H2,1-2H3.
What are the key properties of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2-ethylbutyl)aniline?
3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2-ethylbutyl)aniline has a molecular weight of 623.20 g/mol, XLogP of 10.31, 16 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-ethylbutyl)aniline is sourced from PubChem (CID 10218818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).