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

• ChemBase ID: 166353
• Molecular Formular: C14H19F3N2O
• Molecular Mass: 288.3086696
• Monoisotopic Mass: 288.1449479
• SMILES: c1cc(ccc1/C(=N/OCCN)/CCCC)C(F)(F)F
• Canonical SMILES: CCCC/C(=N\OCCN)/c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H19F3N2O/c1-2-3-4-13(19-20-10-9-18)11-5-7-12(8-6-11)14(15,16)17/h5-8H,2-4,9-10,18H2,1H3/b19-13+
• InChIKey: QYWVEFPUVMRRCU-CPNJWEJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-(2-aminoethoxy)({1-[4-(trifluoromethyl)phenyl]pentylidene})amine
• IUPAC Traditional name: (E)-(2-aminoethoxy)({1-[4-(trifluoromethyl)phenyl]pentylidene})amine
• Synonyms: 2-[[[(1E)-1-[4-(Trifluoromethyl)phenyl]pentylidene]amino]oxy]ethanamine; EP Impurity A; 1-[4-(Trifluoromethyl)phenyl]-1-pentanone O-(2-Aminoethyl)oxime; Desmethoxy Fluvoxamine

Database IDs

• CAS Number: 1217216-82-4
• PubChem SID: 162260486
• PubChem CID: 71315701

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6470974
• LogD (pH = 7.4): 1.8411247
• Log P: 3.5888717
• Molar Refractivity: 72.5172 cm^3
• Polarizability: 27.183517 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D290425

Fluvoxamine impurity.