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

C24H24F3NO2 — CID 58007836

IUPAC2-methoxy-N-(4-phenylbutyl)-4-[4-(trifluoromethoxy)phenyl]aniline
SMILESCOc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1NCCCCc1ccccc1
InChIInChI=1S/C24H24F3NO2/c1-29-23-17-20(19-10-13-21(14-11-19)30-24(25,26)27)12-15-22(23)28-16-6-5-9-18-7-3-2-4-8-18/h2-4,7-8,10-15,17,28H,5-6,9,16H2,1H3
InChIKeyLFCCFYNVMBGODN-UHFFFAOYSA-N
MW415.46 g/mol
LogP6.70
Rot. Bonds9

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

2-methoxy-N-(4-phenylbutyl)-4-[4-(trifluoromethoxy)phenyl]aniline (PubChem CID 58007836) has the molecular formula C24H24F3NO2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 2-methoxy-N-(4-phenylbutyl)-4-[4-(trifluoromethoxy)phenyl]aniline.

Molecular Properties

Compound Name2-methoxy-N-(4-phenylbutyl)-4-[4-(trifluoromethoxy)phenyl]aniline
PubChem CID58007836
Molecular FormulaC24H24F3NO2
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name2-methoxy-N-(4-phenylbutyl)-4-[4-(trifluoromethoxy)phenyl]aniline
SMILESCOc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1NCCCCc1ccccc1
InChIInChI=1S/C24H24F3NO2/c1-29-23-17-20(19-10-13-21(14-11-19)30-24(25,26)27)12-15-22(23)28-16-6-5-9-18-7-3-2-4-8-18/h2-4,7-8,10-15,17,28H,5-6,9,16H2,1H3
InChIKeyLFCCFYNVMBGODN-UHFFFAOYSA-N
XLogP6.70
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-phenylbutyl)-4-[4-(trifluoromethoxy)phenyl]aniline?
The IUPAC name of 2-methoxy-N-(4-phenylbutyl)-4-[4-(trifluoromethoxy)phenyl]aniline (CID 58007836) is 2-methoxy-N-(4-phenylbutyl)-4-[4-(trifluoromethoxy)phenyl]aniline.
What is the SMILES notation for 2-methoxy-N-(4-phenylbutyl)-4-[4-(trifluoromethoxy)phenyl]aniline?
The canonical SMILES for 2-methoxy-N-(4-phenylbutyl)-4-[4-(trifluoromethoxy)phenyl]aniline is COc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1NCCCCc1ccccc1.
What is the InChIKey of 2-methoxy-N-(4-phenylbutyl)-4-[4-(trifluoromethoxy)phenyl]aniline?
The InChIKey is LFCCFYNVMBGODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO2/c1-29-23-17-20(19-10-13-21(14-11-19)30-24(25,26)27)12-15-22(23)28-16-6-5-9-18-7-3-2-4-8-18/h2-4,7-8,10-15,17,28H,5-6,9,16H2,1H3.
What are the key properties of 2-methoxy-N-(4-phenylbutyl)-4-[4-(trifluoromethoxy)phenyl]aniline?
2-methoxy-N-(4-phenylbutyl)-4-[4-(trifluoromethoxy)phenyl]aniline has a molecular weight of 415.46 g/mol, XLogP of 6.70, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-(4-phenylbutyl)-4-[4-(trifluoromethoxy)phenyl]aniline is sourced from PubChem (CID 58007836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).