(E)-N-{5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}hydroxylamine

• ChemBase ID: 173170
• Molecular Formular: C13H16F3NO2
• Molecular Mass: 275.2668496
• Monoisotopic Mass: 275.11331342
• SMILES: c1cc(ccc1/C(=N/O)/CCCCOC)C(F)(F)F
• Canonical SMILES: COCCCC/C(=N\O)/c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H16F3NO2/c1-19-9-3-2-4-12(17-18)10-5-7-11(8-6-10)13(14,15)16/h5-8,18H,2-4,9H2,1H3/b17-12+
• InChIKey: UDCRPPVSQRFBKJ-SFQUDFHCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}hydroxylamine
• Synonyms: EP Impurity I; 5-Methoxy-1-[4-(trifluoromethyl)phenyl]-1-pentanone Oxime(Fluvoxamine Impurity)

Database IDs

• CAS Number: 88699-84-7
• PubChem SID: 164229080
• PubChem CID: 11346398

CALCULATED PROPERTIES

• Acid pKa: 7.7843547
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2120433
• LogD (pH = 7.4): 3.0650415
• Log P: 3.2143426
• Molar Refractivity: 66.765 cm^3
• Polarizability: 24.599834 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M269650

Fluvoxamine intermediate.

REFERENCES

• Kamlet, M., et al.: J. Phys. Chem., 92, 5244 (1988)
• Terabe, S., et al.: J. Pharm. Biomed. Anal., 10, 705 (1988)
• Altria, K., et al.: J. Pharm. Biomed. Anal.,18, 807 (1988)