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

C29H30F3N — CID 67187945

IUPACN-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCCCCc1ccc(C#Cc2ccc(CN(CC)Cc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C29H30F3N/c1-3-5-6-23-7-9-24(10-8-23)11-12-25-13-15-26(16-14-25)21-33(4-2)22-27-17-19-28(20-18-27)29(30,31)32/h7-10,13-20H,3-6,21-22H2,1-2H3
InChIKeyXOWOIXQFKRXHRM-UHFFFAOYSA-N
MW449.56 g/mol
LogP7.47
Rot. Bonds8

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

N-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine (PubChem CID 67187945) has the molecular formula C29H30F3N and a molecular weight of 449.56 g/mol. Its IUPAC name is N-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
PubChem CID67187945
Molecular FormulaC29H30F3N
Molecular Weight449.56 g/mol
Exact Mass449.23
IUPAC NameN-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCCCCc1ccc(C#Cc2ccc(CN(CC)Cc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C29H30F3N/c1-3-5-6-23-7-9-24(10-8-23)11-12-25-13-15-26(16-14-25)21-33(4-2)22-27-17-19-28(20-18-27)29(30,31)32/h7-10,13-20H,3-6,21-22H2,1-2H3
InChIKeyXOWOIXQFKRXHRM-UHFFFAOYSA-N
XLogP7.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[[4-[2-(4-butylphenyl)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-butylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine (CID 67187945) is N-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine is CCCCc1ccc(C#Cc2ccc(CN(CC)Cc3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of N-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
The InChIKey is XOWOIXQFKRXHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N/c1-3-5-6-23-7-9-24(10-8-23)11-12-25-13-15-26(16-14-25)21-33(4-2)22-27-17-19-28(20-18-27)29(30,31)32/h7-10,13-20H,3-6,21-22H2,1-2H3.
What are the key properties of N-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
N-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine has a molecular weight of 449.56 g/mol, XLogP of 7.47, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 67187945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).