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

C31H30ClF3N2O — CID 10128748

IUPAC3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]aniline
SMILESNc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C31H30ClF3N2O/c32-30-25(14-7-17-29(30)31(33,34)35)21-37(18-9-19-38-27-16-8-15-26(36)20-27)22-28(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-8,10-17,20,28H,9,18-19,21-22,36H2
InChIKeyLBGMCAFTXRAKQS-UHFFFAOYSA-N
MW539.04 g/mol
LogP8.04
Rot. Bonds11

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

3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]aniline (PubChem CID 10128748) has the molecular formula C31H30ClF3N2O and a molecular weight of 539.04 g/mol. Its IUPAC name is 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]aniline.

Molecular Properties

Compound Name3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]aniline
PubChem CID10128748
Molecular FormulaC31H30ClF3N2O
Molecular Weight539.04 g/mol
Exact Mass538.20
IUPAC Name3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]aniline
SMILESNc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C31H30ClF3N2O/c32-30-25(14-7-17-29(30)31(33,34)35)21-37(18-9-19-38-27-16-8-15-26(36)20-27)22-28(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-8,10-17,20,28H,9,18-19,21-22,36H2
InChIKeyLBGMCAFTXRAKQS-UHFFFAOYSA-N
XLogP8.04
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.04
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]aniline?
The IUPAC name of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]aniline (CID 10128748) is 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]aniline.
What is the SMILES notation for 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]aniline?
The canonical SMILES for 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]aniline is Nc1cccc(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]aniline?
The InChIKey is LBGMCAFTXRAKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF3N2O/c32-30-25(14-7-17-29(30)31(33,34)35)21-37(18-9-19-38-27-16-8-15-26(36)20-27)22-28(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-8,10-17,20,28H,9,18-19,21-22,36H2.
What are the key properties of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]aniline?
3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]aniline has a molecular weight of 539.04 g/mol, XLogP of 8.04, 11 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]aniline is sourced from PubChem (CID 10128748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).