1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3-hydroxy-1,3-dihydro-2-benzofuran-5-carbonitrile

• ChemBase ID: 170354
• Molecular Formular: C20H21FN2O2
• Molecular Mass: 340.3913432
• Monoisotopic Mass: 340.15870614
• SMILES: c1c(ccc2c1C(OC2(c1ccc(cc1)F)CCCN(C)C)O)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)C(O)OC2(CCCN(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C20H21FN2O2/c1-23(2)11-3-10-20(15-5-7-16(21)8-6-15)18-9-4-14(13-22)12-17(18)19(24)25-20/h4-9,12,19,24H,3,10-11H2,1-2H3
• InChIKey: LJPQJFHBFOOIHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3-hydroxy-1,3-dihydro-2-benzofuran-5-carbonitrile
• IUPAC Traditional name: 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3-hydroxy-3H-2-benzofuran-5-carbonitrile
• Synonyms: 1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-3-hydroxy-5-isobenzofurancarbonitrile; 3-Hydroxy Citalopram

Database IDs

• CAS Number: 411221-53-9
• PubChem SID: 164226264
• PubChem CID: 11267809

CALCULATED PROPERTIES

• Acid pKa: 11.422127
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.03515217
• LogD (pH = 7.4): 1.0453434
• Log P: 3.232468
• Molar Refractivity: 95.0501 cm^3
• Polarizability: 36.381138 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H918350

Citalopram (C505000) impurity.