(Z)-(2-aminoethoxy)({5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene})amine

• ChemBase ID: 169316
• Molecular Formular: C15H21F3N2O2
• Molecular Mass: 318.3346496
• Monoisotopic Mass: 318.15551258
• SMILES: c1cc(ccc1/C(=N\OCCN)/CCCCOC)C(F)(F)F
• Canonical SMILES: NCCO/N=C(\c1ccc(cc1)C(F)(F)F)/CCCCOC
• InChI: 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/b20-14-
• InChIKey: CJOFXWAVKWHTFT-ZHZULCJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-(2-aminoethoxy)({5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene})amine
• IUPAC Traditional name: (Z)-(2-aminoethoxy)({5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene})amine
• Synonyms: (Z)-5-Methoxy-1-[4-(triflurormethyl)phenyl]-1-pentanone O-(2-Aminoethyl)oxime; EP Impurity B; (Z)-Fluvoxamine

Database IDs

• CAS Number: 917096-37-8
• PubChem SID: 162263448
• PubChem CID: 5361192

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14645693
• LogD (pH = 7.4): 1.0475725
• Log P: 2.7953196
• Molar Refractivity: 79.1971 cm^3
• Polarizability: 29.756128 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - F603505

The geometric isomer of the second-generation antidepressant Fluvoxamine.

REFERENCES

• Kwon, J., et al.: J. Pharmaceut.
• Palego, L., et al.: Ther. Drug Monit., 22, 190 (2000)
• Miolo, G., et al.: Eur. J. Pharmacol., 450, 223 (2000)
• Hostetter, A., et al.: Ther. Drug Monit., 26, 47 ( 2004), Stahl, S., et al.: Curr. Med. Chem., 11, 313 (2000)