4-amino-5-(3,4-difluorophenyl)-1-methylpyrrolidin-2-one hydrochloride

• ChemBase ID: 244938
• Molecular Formular: C11H13ClF2N2O
• Molecular Mass: 262.6835264
• Monoisotopic Mass: 262.06844717
• SMILES: N1(C(=O)CC(C1c1cc(c(cc1)F)F)N)C.Cl
• Canonical SMILES: NC1CC(=O)N(C1c1ccc(c(c1)F)F)C.Cl
• InChI: InChI=1S/C11H12F2N2O.ClH/c1-15-10(16)5-9(14)11(15)6-2-3-7(12)8(13)4-6;/h2-4,9,11H,5,14H2,1H3;1H
• InChIKey: ROEBSZUJXXPUDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(3,4-difluorophenyl)-1-methylpyrrolidin-2-one hydrochloride
• IUPAC Traditional name: 4-amino-5-(3,4-difluorophenyl)-1-methylpyrrolidin-2-one hydrochloride
• Synonyms: 4-amino-5-(3,4-difluorophenyl)-1-methylpyrrolidin-2-one hydrochloride

Database IDs

• MDL Number: MFCD22741279
• PubChem SID: 164300848
• PubChem CID: 71757621

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1536038
• LogD (pH = 7.4): -0.70818144
• Log P: 0.6878329
• Molar Refractivity: 54.7352 cm^3
• Polarizability: 20.961382 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.414

Product Information

• Purity: 95%