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

C33H38F3N — CID 67186720

IUPACN-[[4-[2-(4-octylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCCCCCCCCc1ccc(C#Cc2ccc(CN(CC)Cc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C33H38F3N/c1-3-5-6-7-8-9-10-27-11-13-28(14-12-27)15-16-29-17-19-30(20-18-29)25-37(4-2)26-31-21-23-32(24-22-31)33(34,35)36/h11-14,17-24H,3-10,25-26H2,1-2H3
InChIKeyVDAWOSCTUMYYKV-UHFFFAOYSA-N
MW505.67 g/mol
LogP9.03
Rot. Bonds12

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

N-[[4-[2-(4-octylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine (PubChem CID 67186720) has the molecular formula C33H38F3N and a molecular weight of 505.67 g/mol. Its IUPAC name is N-[[4-[2-(4-octylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-[2-(4-octylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
PubChem CID67186720
Molecular FormulaC33H38F3N
Molecular Weight505.67 g/mol
Exact Mass505.30
IUPAC NameN-[[4-[2-(4-octylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCCCCCCCCc1ccc(C#Cc2ccc(CN(CC)Cc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C33H38F3N/c1-3-5-6-7-8-9-10-27-11-13-28(14-12-27)15-16-29-17-19-30(20-18-29)25-37(4-2)26-31-21-23-32(24-22-31)33(34,35)36/h11-14,17-24H,3-10,25-26H2,1-2H3
InChIKeyVDAWOSCTUMYYKV-UHFFFAOYSA-N
XLogP9.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.67
LogP ≤ 59.03
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(4-octylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-[2-(4-octylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine (CID 67186720) is N-[[4-[2-(4-octylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-[2-(4-octylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-[2-(4-octylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine is CCCCCCCCc1ccc(C#Cc2ccc(CN(CC)Cc3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of N-[[4-[2-(4-octylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
The InChIKey is VDAWOSCTUMYYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N/c1-3-5-6-7-8-9-10-27-11-13-28(14-12-27)15-16-29-17-19-30(20-18-29)25-37(4-2)26-31-21-23-32(24-22-31)33(34,35)36/h11-14,17-24H,3-10,25-26H2,1-2H3.
What are the key properties of N-[[4-[2-(4-octylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
N-[[4-[2-(4-octylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine has a molecular weight of 505.67 g/mol, XLogP of 9.03, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(4-octylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 67186720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).