3-bromo-1-(2,6-difluorophenyl)pyrrolidin-2-one

• ChemBase ID: 236829
• Molecular Formular: C10H8BrF2NO
• Molecular Mass: 276.0774264
• Monoisotopic Mass: 274.97573232
• SMILES: N1(C(=O)C(CC1)Br)c1c(F)cccc1F
• Canonical SMILES: BrC1CCN(C1=O)c1c(F)cccc1F
• InChI: InChI=1S/C10H8BrF2NO/c11-6-4-5-14(10(6)15)9-7(12)2-1-3-8(9)13/h1-3,6H,4-5H2
• InChIKey: MYQISHSUKPPWJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-(2,6-difluorophenyl)pyrrolidin-2-one
• IUPAC Traditional name: 3-bromo-1-(2,6-difluorophenyl)pyrrolidin-2-one
• Synonyms: 3-bromo-1-(2,6-difluorophenyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD18886603
• PubChem SID: 164292739
• PubChem CID: 63788401

CALCULATED PROPERTIES

• Acid pKa: 18.498075
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1836562
• LogD (pH = 7.4): 2.1836562
• Log P: 2.1836562
• Molar Refractivity: 54.8481 cm^3
• Polarizability: 20.593544 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 2.921

Product Information

• Purity: 95%