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

• ChemBase ID: 261065
• Molecular Formular: C20H22ClFN2O
• Molecular Mass: 360.8528832
• Monoisotopic Mass: 360.14046923
• SMILES: C1(c2c(CO1)cc(C#N)cc2)(c1ccc(cc1)F)CCCN(C)C.Cl
• Canonical SMILES: N#Cc1ccc2c(c1)COC2(CCCN(C)C)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C20H21FN2O.ClH/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;/h4-9,12H,3,10-11,14H2,1-2H3;1H
• InChIKey: FXSXPIKCGLXHAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrochloride
• IUPAC Traditional name: recital hydrochloride
• Synonyms: 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrochloride

Database IDs

• CAS Number: 85118-27-0
• MDL Number: MFCD04113069
• PubChem SID: 164316975
• PubChem CID: 3020376

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3290631
• LogD (pH = 7.4): 1.409549
• Log P: 3.7643042
• Molar Refractivity: 94.0202 cm^3
• Polarizability: 35.7618 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.132

Product Information

• Purity: 95%