(1S)-1-(3-aminopropyl)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

• ChemBase ID: 126998
• Molecular Formular: C18H17FN2O
• Molecular Mass: 296.3387832
• Monoisotopic Mass: 296.13249139
• SMILES: c1cc(ccc1[C@]1(c2ccc(cc2CO1)C#N)CCCN)F
• Canonical SMILES: NCCC[C@]1(OCc2c1ccc(c2)C#N)c1ccc(cc1)F
• InChI: InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2/t18-/m0/s1
• InChIKey: RKUKMUWCRLRPEJ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(3-aminopropyl)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
• IUPAC Traditional name: (1S)-1-(3-aminopropyl)-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
• Synonyms: Didesmethylcitalopram

Database IDs

• PubChem SID: 162221321
• PubChem CID: 40582667
• Chemspider ID: 23935928
• Wikipedia Title: Didesmethylcitalopram

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07523038
• LogD (pH = 7.4): 0.34692684
• Log P: 2.9486759
• Molar Refractivity: 83.9509 cm^3
• Polarizability: 32.078323 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: uncontrolled