(E)-(2-aminoethoxy)({1-[4-(difluoromethyl)phenyl]-5-methoxypentylidene})amine

• ChemBase ID: 166280
• Molecular Formular: C15H22F2N2O2
• Molecular Mass: 300.3441864
• Monoisotopic Mass: 300.16493439
• SMILES: c1cc(ccc1/C(=N/OCCN)/CCCCOC)C(F)F
• Canonical SMILES: NCCO/N=C(/c1ccc(cc1)C(F)F)\CCCCOC
• InChI: InChI=1S/C15H22F2N2O2/c1-20-10-3-2-4-14(19-21-11-9-18)12-5-7-13(8-6-12)15(16)17/h5-8,15H,2-4,9-11,18H2,1H3/b19-14+
• InChIKey: IREIMYRIFHIJAG-XMHGGMMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-(2-aminoethoxy)({1-[4-(difluoromethyl)phenyl]-5-methoxypentylidene})amine
• IUPAC Traditional name: (E)-(2-aminoethoxy)({1-[4-(difluoromethyl)phenyl]-5-methoxypentylidene})amine
• Synonyms: 2-[[[(1E)-1-[4-(Difluoromethyl)phenyl]-5-methoxypentylidene]amino]oxy]ethanamine; EP Impurity E; Desfluoro Fluvoxamine

Database IDs

• CAS Number: 1217214-94-2
• PubChem SID: 162260413
• PubChem CID: 71315666

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6352812
• LogD (pH = 7.4): 0.55881107
• Log P: 2.306559
• Molar Refractivity: 78.3074 cm^3
• Polarizability: 29.953936 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Light Brown Oil

Safety Information

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

DETAILS

Toronto Research Chemicals - D289975

Fluvoxamine impurity.