(E)-(2-aminoethoxy)({2-phenyl-1-[4-(trifluoromethyl)phenyl]ethylidene})amine

• ChemBase ID: 176674
• Molecular Formular: C17H17F3N2O
• Molecular Mass: 322.3248896
• Monoisotopic Mass: 322.12929783
• SMILES: c1cc(ccc1/C(=N/OCCN)/Cc1ccccc1)C(F)(F)F
• Canonical SMILES: NCCO/N=C(/c1ccc(cc1)C(F)(F)F)\Cc1ccccc1
• InChI: InChI=1S/C17H17F3N2O/c18-17(19,20)15-8-6-14(7-9-15)16(22-23-11-10-21)12-13-4-2-1-3-5-13/h1-9H,10-12,21H2/b22-16+
• InChIKey: VXZVMQOMRJLTTR-CJLVFECKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-(2-aminoethoxy)({2-phenyl-1-[4-(trifluoromethyl)phenyl]ethylidene})amine
• IUPAC Traditional name: (E)-(2-aminoethoxy)({2-phenyl-1-[4-(trifluoromethyl)phenyl]ethylidene})amine
• Synonyms: EP Impurity J; 2-Phenyl-1-[4-(trifluoromethyl)phenyl]ethane 2-(Aminoethyl)oxime(Fluvoxamine Impurity)

Database IDs

• CAS Number: 1217241-15-0
• PubChem SID: 164232584
• PubChem CID: 71587950

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8917714
• LogD (pH = 7.4): 2.0857913
• Log P: 3.8335383
• Molar Refractivity: 83.4102 cm^3
• Polarizability: 31.193655 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P337520

Fluvoxamine impurity.