{1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-yl}formonitrile oxide

• ChemBase ID: 164797
• Molecular Formular: C20H21FN2O2
• Molecular Mass: 340.3913432
• Monoisotopic Mass: 340.15870614
• SMILES: c1c(ccc2c1COC2(c1ccc(cc1)F)CCCN(C)C)C#[N+][O-]
• Canonical SMILES: [O-][N+]#Cc1ccc2c(c1)COC2(CCCN(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C20H21FN2O2/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22-24)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3
• InChIKey: WVTNHLAXBFGVJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-yl}formonitrile oxide
• IUPAC Traditional name: {1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl}formonitrile oxide
• Synonyms: 1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofuran-5- carbonitrile-N-oxide; Citalopram Cyano N-Oxide

Database IDs

• PubChem SID: 162258931
• PubChem CID: 57359138

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.19044723
• LogD (pH = 7.4): 1.2709332
• Log P: 3.6256883
• Molar Refractivity: 95.4631 cm^3
• Polarizability: 36.251274 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C504995

Citalopram (C505000) impurity.