N-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine

C31H34F3N — CID 67189001

IUPACN-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCCCCCCc1ccc(C#Cc2ccc(CN(CC)Cc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C31H34F3N/c1-3-5-6-7-8-25-9-11-26(12-10-25)13-14-27-15-17-28(18-16-27)23-35(4-2)24-29-19-21-30(22-20-29)31(32,33)34/h9-12,15-22H,3-8,23-24H2,1-2H3
InChIKeyZTARZQVPNNKHRT-UHFFFAOYSA-N
MW477.61 g/mol
LogP8.25
Rot. Bonds10

About N-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine

N-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine (PubChem CID 67189001) has the molecular formula C31H34F3N and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
PubChem CID67189001
Molecular FormulaC31H34F3N
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC NameN-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCCCCCCc1ccc(C#Cc2ccc(CN(CC)Cc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C31H34F3N/c1-3-5-6-7-8-25-9-11-26(12-10-25)13-14-27-15-17-28(18-16-27)23-35(4-2)24-29-19-21-30(22-20-29)31(32,33)34/h9-12,15-22H,3-8,23-24H2,1-2H3
InChIKeyZTARZQVPNNKHRT-UHFFFAOYSA-N
XLogP8.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine 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 N-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine (CID 67189001) is N-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine is CCCCCCc1ccc(C#Cc2ccc(CN(CC)Cc3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of N-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
The InChIKey is ZTARZQVPNNKHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N/c1-3-5-6-7-8-25-9-11-26(12-10-25)13-14-27-15-17-28(18-16-27)23-35(4-2)24-29-19-21-30(22-20-29)31(32,33)34/h9-12,15-22H,3-8,23-24H2,1-2H3.
What are the key properties of N-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
N-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine has a molecular weight of 477.61 g/mol, XLogP of 8.25, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 67189001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).