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

• ChemBase ID: 57642
• Molecular Formular: C11H9BrF3NO
• Molecular Mass: 308.0944696
• Monoisotopic Mass: 306.98196057
• SMILES: c1cc(cc(c1)N1C(=O)C(CC1)Br)C(F)(F)F
• Canonical SMILES: O=C1C(Br)CCN1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H9BrF3NO/c12-9-4-5-16(10(9)17)8-3-1-2-7(6-8)11(13,14)15/h1-3,6,9H,4-5H2
• InChIKey: FBWCCKYAGCRWTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00219326
• PubChem SID: 162062405
• PubChem CID: 2780456

CALCULATED PROPERTIES

• Acid pKa: 18.61117
• 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: 22.360336 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false