4-fluoro-3-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile

• ChemBase ID: 283402
• Molecular Formular: C12H11FN2O
• Molecular Mass: 218.2269432
• Monoisotopic Mass: 218.0855412
• SMILES: N1(C(=O)CCC1)Cc1c(ccc(C#N)c1)F
• Canonical SMILES: N#Cc1ccc(c(c1)CN1CCCC1=O)F
• InChI: InChI=1S/C12H11FN2O/c13-11-4-3-9(7-14)6-10(11)8-15-5-1-2-12(15)16/h3-4,6H,1-2,5,8H2
• InChIKey: BZWUHHZCZLUZED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile
• IUPAC Traditional name: 4-fluoro-3-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile
• Synonyms: 4-fluoro-3-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile

Database IDs

• MDL Number: MFCD09940210
• PubChem SID: 180668933
• PubChem CID: 24701147

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.367338
• LogD (pH = 7.4): 1.3673381
• Log P: 1.3673381
• Molar Refractivity: 57.7052 cm^3
• Polarizability: 21.53356 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 0.617

Product Information

• Purity: 95%