(7E)-7-[4-(trifluoromethyl)phenyl]-2,9-dioxa-8,12-diazatetradec-7-en-14-amine

• ChemBase ID: 168396
• Molecular Formular: C17H26F3N3O2
• Molecular Mass: 361.4024496
• Monoisotopic Mass: 361.19771175
• SMILES: c1cc(ccc1/C(=N/OCCNCCN)/CCCCOC)C(F)(F)F
• Canonical SMILES: COCCCC/C(=N\OCCNCCN)/c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H26F3N3O2/c1-24-12-3-2-4-16(23-25-13-11-22-10-9-21)14-5-7-15(8-6-14)17(18,19)20/h5-8,22H,2-4,9-13,21H2,1H3/b23-16+
• InChIKey: YBAOCNUGFGRFPC-XQNSMLJCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7E)-7-[4-(trifluoromethyl)phenyl]-2,9-dioxa-8,12-diazatetradec-7-en-14-amine
• IUPAC Traditional name: (7E)-7-[4-(trifluoromethyl)phenyl]-2,9-dioxa-8,12-diazatetradec-7-en-14-amine
• Synonyms: N-[2-[[[(E)-5-Methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxy]ethyl]etane-1,2-diamine; EP Impurity F; 5-Methoxy-1-[4-(trifluoromethyl)phenyl]- 1-pentanone O-[2-[(2-Aminoethyl)amino]ethyl]oxime; N-(Ethylamino) Fluvoxamine

Database IDs

• CAS Number: 1217262-11-7
• PubChem SID: 162262528
• PubChem CID: 71316537

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3328434
• LogD (pH = 7.4): 0.42449296
• Log P: 2.430916
• Molar Refractivity: 91.9215 cm^3
• Polarizability: 34.92678 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E898280

Fluvoxamine impurity.