2-methoxy-N-(4-phenoxybutyl)-5-[4-(trifluoromethoxy)phenyl]aniline

C24H24F3NO3 — CID 58007689

IUPAC2-methoxy-N-(4-phenoxybutyl)-5-[4-(trifluoromethoxy)phenyl]aniline
SMILESCOc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1NCCCCOc1ccccc1
InChIInChI=1S/C24H24F3NO3/c1-29-23-14-11-19(18-9-12-21(13-10-18)31-24(25,26)27)17-22(23)28-15-5-6-16-30-20-7-3-2-4-8-20/h2-4,7-14,17,28H,5-6,15-16H2,1H3
InChIKeyQGAUVSRTWIGYBB-UHFFFAOYSA-N
MW431.45 g/mol
LogP6.53
Rot. Bonds10

About 2-methoxy-N-(4-phenoxybutyl)-5-[4-(trifluoromethoxy)phenyl]aniline

2-methoxy-N-(4-phenoxybutyl)-5-[4-(trifluoromethoxy)phenyl]aniline (PubChem CID 58007689) has the molecular formula C24H24F3NO3 and a molecular weight of 431.45 g/mol. Its IUPAC name is 2-methoxy-N-(4-phenoxybutyl)-5-[4-(trifluoromethoxy)phenyl]aniline.

Molecular Properties

Compound Name2-methoxy-N-(4-phenoxybutyl)-5-[4-(trifluoromethoxy)phenyl]aniline
PubChem CID58007689
Molecular FormulaC24H24F3NO3
Molecular Weight431.45 g/mol
Exact Mass431.17
IUPAC Name2-methoxy-N-(4-phenoxybutyl)-5-[4-(trifluoromethoxy)phenyl]aniline
SMILESCOc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1NCCCCOc1ccccc1
InChIInChI=1S/C24H24F3NO3/c1-29-23-14-11-19(18-9-12-21(13-10-18)31-24(25,26)27)17-22(23)28-15-5-6-16-30-20-7-3-2-4-8-20/h2-4,7-14,17,28H,5-6,15-16H2,1H3
InChIKeyQGAUVSRTWIGYBB-UHFFFAOYSA-N
XLogP6.53
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-methoxy-N-(4-phenoxybutyl)-5-[4-(trifluoromethoxy)phenyl]aniline?
The IUPAC name of 2-methoxy-N-(4-phenoxybutyl)-5-[4-(trifluoromethoxy)phenyl]aniline (CID 58007689) is 2-methoxy-N-(4-phenoxybutyl)-5-[4-(trifluoromethoxy)phenyl]aniline.
What is the SMILES notation for 2-methoxy-N-(4-phenoxybutyl)-5-[4-(trifluoromethoxy)phenyl]aniline?
The canonical SMILES for 2-methoxy-N-(4-phenoxybutyl)-5-[4-(trifluoromethoxy)phenyl]aniline is COc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1NCCCCOc1ccccc1.
What is the InChIKey of 2-methoxy-N-(4-phenoxybutyl)-5-[4-(trifluoromethoxy)phenyl]aniline?
The InChIKey is QGAUVSRTWIGYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO3/c1-29-23-14-11-19(18-9-12-21(13-10-18)31-24(25,26)27)17-22(23)28-15-5-6-16-30-20-7-3-2-4-8-20/h2-4,7-14,17,28H,5-6,15-16H2,1H3.
What are the key properties of 2-methoxy-N-(4-phenoxybutyl)-5-[4-(trifluoromethoxy)phenyl]aniline?
2-methoxy-N-(4-phenoxybutyl)-5-[4-(trifluoromethoxy)phenyl]aniline has a molecular weight of 431.45 g/mol, XLogP of 6.53, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-(4-phenoxybutyl)-5-[4-(trifluoromethoxy)phenyl]aniline is sourced from PubChem (CID 58007689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).