3-bromo-1-(3-chloro-4-fluorophenyl)pyrrolidin-2-one

• ChemBase ID: 247505
• Molecular Formular: C10H8BrClFNO
• Molecular Mass: 292.5320232
• Monoisotopic Mass: 290.94618178
• SMILES: N1(C(=O)C(CC1)Br)c1cc(c(cc1)F)Cl
• Canonical SMILES: O=C1C(Br)CCN1c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C10H8BrClFNO/c11-7-3-4-14(10(7)15)6-1-2-9(13)8(12)5-6/h1-2,5,7H,3-4H2
• InChIKey: ROLQAFLHRZLDPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-(3-chloro-4-fluorophenyl)pyrrolidin-2-one
• IUPAC Traditional name: 3-bromo-1-(3-chloro-4-fluorophenyl)pyrrolidin-2-one
• Synonyms: 3-bromo-1-(3-chloro-4-fluorophenyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD18886593
• PubChem SID: 164303415
• PubChem CID: 19710988

CALCULATED PROPERTIES

• Acid pKa: 18.612206
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.644999
• LogD (pH = 7.4): 2.644999
• Log P: 2.644999
• Molar Refractivity: 59.4365 cm^3
• Polarizability: 22.725668 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 3.831

Product Information

• Purity: 95%