3-bromo-1-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one

• ChemBase ID: 275684
• Molecular Formular: C11H10BrF2NO2
• Molecular Mass: 306.1034064
• Monoisotopic Mass: 304.98629701
• SMILES: N1(C(=O)C(CC1)Br)c1c(OC(F)F)cccc1
• Canonical SMILES: FC(Oc1ccccc1N1CCC(C1=O)Br)F
• InChI: InChI=1S/C11H10BrF2NO2/c12-7-5-6-15(10(7)16)8-3-1-2-4-9(8)17-11(13)14/h1-4,7,11H,5-6H2
• InChIKey: DHPRXNQSGKONHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one
• IUPAC Traditional name: 3-bromo-1-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one
• Synonyms: 3-bromo-1-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one

Database IDs

• MDL Number: MFCD18917398
• PubChem SID: 164331594
• PubChem CID: 54593813

CALCULATED PROPERTIES

• Acid pKa: 18.564234
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6673393
• LogD (pH = 7.4): 2.6673393
• Log P: 2.6673393
• Molar Refractivity: 60.8874 cm^3
• Polarizability: 23.215214 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.34

Product Information

• Purity: 95%