3-bromo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

• ChemBase ID: 274510
• Molecular Formular: C11H9BrF3NO
• Molecular Mass: 308.0944696
• Monoisotopic Mass: 306.98196057
• SMILES: N1(C(=O)C(CC1)Br)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: BrC1CCN(C1=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H9BrF3NO/c12-9-5-6-16(10(9)17)8-3-1-7(2-4-8)11(13,14)15/h1-4,9H,5-6H2
• InChIKey: WWDGKNDAVWMBID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
• IUPAC Traditional name: 3-bromo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
• Synonyms: 3-bromo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

Database IDs

• MDL Number: MFCD18838851
• PubChem SID: 164330420
• PubChem CID: 54593209

CALCULATED PROPERTIES

• Acid pKa: 18.612894
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7761009
• LogD (pH = 7.4): 2.7761009
• Log P: 2.7761009
• Molar Refractivity: 60.389 cm^3
• Polarizability: 22.360226 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 3.858

Product Information

• Purity: 95%