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

C31H38F3N — CID 67185566

IUPACN-[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCCCCCCc1ccc(CCc2ccc(CN(CC)Cc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C31H38F3N/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,3-8,13-14,23-24H2,1-2H3
InChIKeyQYHSQWNRCDLWMF-UHFFFAOYSA-N
MW481.65 g/mol
LogP8.64
Rot. Bonds13

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

N-[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine (PubChem CID 67185566) has the molecular formula C31H38F3N and a molecular weight of 481.65 g/mol. Its IUPAC name is N-[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
PubChem CID67185566
Molecular FormulaC31H38F3N
Molecular Weight481.65 g/mol
Exact Mass481.30
IUPAC NameN-[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCCCCCCc1ccc(CCc2ccc(CN(CC)Cc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C31H38F3N/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,3-8,13-14,23-24H2,1-2H3
InChIKeyQYHSQWNRCDLWMF-UHFFFAOYSA-N
XLogP8.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.65
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 N-[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine (CID 67185566) is N-[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine is CCCCCCc1ccc(CCc2ccc(CN(CC)Cc3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of N-[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
The InChIKey is QYHSQWNRCDLWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N/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,3-8,13-14,23-24H2,1-2H3.
What are the key properties of N-[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
N-[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine has a molecular weight of 481.65 g/mol, XLogP of 8.64, 13 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)ethyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 67185566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).