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

• ChemBase ID: 116420
• Molecular Formular: C11H12F2N2O
• Molecular Mass: 226.2225864
• Monoisotopic Mass: 226.09176945
• SMILES: N1(C(=O)CC(C1)N)Cc1c(F)cccc1F
• Canonical SMILES: NC1CN(C(=O)C1)Cc1c(F)cccc1F
• InChI: InChI=1S/C11H12F2N2O/c12-9-2-1-3-10(13)8(9)6-15-5-7(14)4-11(15)16/h1-3,7H,4-6,14H2
• InChIKey: AKPDJEPRKHDIBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743241
• PubChem SID: 162101526
• PubChem CID: 44116784

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3248851
• LogD (pH = 7.4): -1.1779621
• Log P: 0.6280658
• Molar Refractivity: 55.065 cm^3
• Polarizability: 20.963795 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.645

Product Information

• Purity: 95+%
• Salt Data: HCl