{3-[5-bromo-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]propyl}dimethylamine

• ChemBase ID: 162820
• Molecular Formular: C19H21BrFNO
• Molecular Mass: 378.2785432
• Monoisotopic Mass: 377.07905452
• SMILES: c1c(ccc2c1COC2(c1ccc(cc1)F)CCCN(C)C)Br
• Canonical SMILES: CN(CCCC1(OCc2c1ccc(c2)Br)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H21BrFNO/c1-22(2)11-3-10-19(15-4-7-17(21)8-5-15)18-9-6-16(20)12-14(18)13-23-19/h4-9,12H,3,10-11,13H2,1-2H3
• InChIKey: WOLPGGGWZDXCNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[5-bromo-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]propyl}dimethylamine
• IUPAC Traditional name: {3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl}dimethylamine
• Synonyms: 5-Bromo-1-(4-fluorophenyl)-1,3-dihydro-N,N-dimethyl-1-isobenzofuranpropanamine; 1-(4-Fluorophenyl)-1-(3-dimethylaminopropyl)-5-bromophthalane; 5-Bromodescyano Citalopram

Database IDs

• CAS Number: 64169-39-7
• PubChem SID: 162256955
• PubChem CID: 10150457

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2417195
• LogD (pH = 7.4): 2.3222053
• Log P: 4.6769605
• Molar Refractivity: 95.9214 cm^3
• Polarizability: 36.654102 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B683280

Citalopram (C505000) impurity.