2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylazanium

C15H22F3N2O2+ — CID 5324345

IUPAC2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylazanium
SMILESCOCCCC/C(=N\OCC[NH3+])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/p+1/b20-14+
InChIKeyCJOFXWAVKWHTFT-XSFVSMFZSA-O
MW319.35 g/mol
LogP2.48
Rot. Bonds9

About 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylazanium

2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylazanium (PubChem CID 5324345) has the molecular formula C15H22F3N2O2+ and a molecular weight of 319.35 g/mol. Its IUPAC name is 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylazanium.

Molecular Properties

Compound Name2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylazanium
PubChem CID5324345
Molecular FormulaC15H22F3N2O2+
Molecular Weight319.35 g/mol
Exact Mass319.16
IUPAC Name2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylazanium
SMILESCOCCCC/C(=N\OCC[NH3+])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/p+1/b20-14+
InChIKeyCJOFXWAVKWHTFT-XSFVSMFZSA-O
XLogP2.48
TPSA58.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Fluvoxamine
CID 5324346
Fluvoxamine Maleate
CID 9560989
Fluvoxamine, (Z)-
CID 5361192
5-Methoxy-1-(4-(trifluoromethyl)phenyl)-1-pentanone O-(2-aminoethyl)oxime
CID 3404
5-Methoxy-1-(4-(trifluoromethyl)phenyl)pentan-1-one oxime
CID 18462343
5-Methoxy-4'-trifluoromethylvalerophenone O-(2-aminoethyl) oxime maleate
CID 5281089
1-Pentanone, 5-methoxy-1-4-(trifluoromethyl)phenyl-, O-(2-aminoethyl)oxime, (1E)-, (2Z)-2-butenedioate (1:1)
CID 5384136
1-Pentanone, 5-methoxy-1-[4-(trifluoromethyl)phenyl]-, oxime
CID 57355301
Fluvoxamine metabolite B
CID 10313784
4'-iodo-5-methoxyvalerophenone O-(2-aminoethyl)oxime
CID 10317369
(Z)-but-2-enedioate;2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
CID 45479748
2-[(E)-[1-(4-fluorophenyl)-5-methoxypentylidene]amino]oxyethanamine
CID 58046602

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylazanium?
The IUPAC name of 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylazanium (CID 5324345) is 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylazanium.
What is the SMILES notation for 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylazanium?
The canonical SMILES for 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylazanium is COCCCC/C(=N\OCC[NH3+])c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylazanium?
The InChIKey is CJOFXWAVKWHTFT-XSFVSMFZSA-O. The full InChI is InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/p+1/b20-14+.
What are the key properties of 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylazanium?
2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylazanium has a molecular weight of 319.35 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylazanium is sourced from PubChem (CID 5324345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).