N-{3-[(1S)-5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]propyl}-2,2,2-trifluoro-N-methylacetamide

• ChemBase ID: 179035
• Molecular Formular: C21H18F4N2O2
• Molecular Mass: 406.3734328
• Monoisotopic Mass: 406.13044071
• SMILES: c1c(ccc2c1CO[C@]2(c1ccc(cc1)F)CCCN(C(=O)C(F)(F)F)C)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)CO[C@@]2(CCCN(C(=O)C(F)(F)F)C)c1ccc(cc1)F
• InChI: InChI=1S/C21H18F4N2O2/c1-27(19(28)21(23,24)25)10-2-9-20(16-4-6-17(22)7-5-16)18-8-3-14(12-26)11-15(18)13-29-20/h3-8,11H,2,9-10,13H2,1H3/t20-/m0/s1
• InChIKey: AIVUSJIHPDCSPS-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(1S)-5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]propyl}-2,2,2-trifluoro-N-methylacetamide
• IUPAC Traditional name: N-{3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl}-2,2,2-trifluoro-N-methylacetamide
• Synonyms: N-[3-[(1S)-5-Cyano-1-(4-fluorophenyl)-1,3-dihydro-1-isobenzofuranyl]propyl]-2,2,2-trifluoro-N-methylacetamide; S-(+)-N-Trifluoroacetodesmethyl Citalopram

Database IDs

• CAS Number: 1217697-83-0
• PubChem SID: 164234945
• PubChem CID: 29987713

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.123527
• LogD (pH = 7.4): 4.123527
• Log P: 4.123527
• Molar Refractivity: 99.3016 cm^3
• Polarizability: 36.631428 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethyl Acetate
• Apperance: Pale Yellow Oil