4-(aminomethyl)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-2-one

• ChemBase ID: 116424
• Molecular Formular: C12H14F2N2O
• Molecular Mass: 240.2491664
• Monoisotopic Mass: 240.10741952
• SMILES: N1(C(=O)CC(C1)CN)Cc1c(F)cccc1F
• Canonical SMILES: NCC1CN(C(=O)C1)Cc1c(F)cccc1F
• InChI: InChI=1S/C12H14F2N2O/c13-10-2-1-3-11(14)9(10)7-16-6-8(5-15)4-12(16)17/h1-3,8H,4-7,15H2
• InChIKey: OHDMOKNRYANDRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 4-(aminomethyl)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-2-one
• Synonyms: 4-(Aminomethyl)-1-(2,6-difluorobenzyl)pyrrolidin-2-one hydrochloride

Database IDs

• MDL Number: MFCD09743247
• PubChem SID: 162101769
• PubChem CID: 45496471

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4916048
• LogD (pH = 7.4): -1.7672698
• Log P: 0.5169129
• Molar Refractivity: 60.159 cm^3
• Polarizability: 22.784754 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.905

Product Information

• Purity: 95+%
• Salt Data: HCl