4-methoxy-N-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-N-octylaniline

C24H32F3NO — CID 142550061

IUPAC4-methoxy-N-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-N-octylaniline
SMILESCCCCCCCCN(Cc1ccc(C)c(C(F)(F)F)c1)c1ccc(OC)cc1
InChIInChI=1S/C24H32F3NO/c1-4-5-6-7-8-9-16-28(21-12-14-22(29-3)15-13-21)18-20-11-10-19(2)23(17-20)24(25,26)27/h10-15,17H,4-9,16,18H2,1-3H3
InChIKeyQTJIGYKGWTZGQN-UHFFFAOYSA-N
MW407.52 g/mol
LogP7.39
Rot. Bonds11

About 4-methoxy-N-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-N-octylaniline

4-methoxy-N-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-N-octylaniline (PubChem CID 142550061) has the molecular formula C24H32F3NO and a molecular weight of 407.52 g/mol. Its IUPAC name is 4-methoxy-N-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-N-octylaniline.

Molecular Properties

Compound Name4-methoxy-N-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-N-octylaniline
PubChem CID142550061
Molecular FormulaC24H32F3NO
Molecular Weight407.52 g/mol
Exact Mass407.24
IUPAC Name4-methoxy-N-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-N-octylaniline
SMILESCCCCCCCCN(Cc1ccc(C)c(C(F)(F)F)c1)c1ccc(OC)cc1
InChIInChI=1S/C24H32F3NO/c1-4-5-6-7-8-9-16-28(21-12-14-22(29-3)15-13-21)18-20-11-10-19(2)23(17-20)24(25,26)27/h10-15,17H,4-9,16,18H2,1-3H3
InChIKeyQTJIGYKGWTZGQN-UHFFFAOYSA-N
XLogP7.39
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-N-octylaniline?
The IUPAC name of 4-methoxy-N-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-N-octylaniline (CID 142550061) is 4-methoxy-N-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-N-octylaniline.
What is the SMILES notation for 4-methoxy-N-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-N-octylaniline?
The canonical SMILES for 4-methoxy-N-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-N-octylaniline is CCCCCCCCN(Cc1ccc(C)c(C(F)(F)F)c1)c1ccc(OC)cc1.
What is the InChIKey of 4-methoxy-N-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-N-octylaniline?
The InChIKey is QTJIGYKGWTZGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3NO/c1-4-5-6-7-8-9-16-28(21-12-14-22(29-3)15-13-21)18-20-11-10-19(2)23(17-20)24(25,26)27/h10-15,17H,4-9,16,18H2,1-3H3.
What are the key properties of 4-methoxy-N-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-N-octylaniline?
4-methoxy-N-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-N-octylaniline has a molecular weight of 407.52 g/mol, XLogP of 7.39, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-N-octylaniline is sourced from PubChem (CID 142550061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).