3-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase ID: 117131
• Molecular Formular: C12H12F3NO
• Molecular Mass: 243.2249896
• Monoisotopic Mass: 243.08709867
• SMILES: C(c1ccc(CC2C(=O)NCC2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)CC1CCNC1=O)(F)F
• InChI: InChI=1S/C12H12F3NO/c13-12(14,15)10-3-1-8(2-4-10)7-9-5-6-16-11(9)17/h1-4,9H,5-7H2,(H,16,17)
• InChIKey: KRSOZISQAWZHPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 3-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• Synonyms: 3-[4-(trifluoromethyl)benzyl]pyrrolidin-2-one

Database IDs

• PubChem SID: 162107158
• PubChem CID: 71300284

CALCULATED PROPERTIES

• Acid pKa: 12.572573
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4195979
• LogD (pH = 7.4): 2.4195955
• Log P: 2.419598
• Molar Refractivity: 57.5021 cm^3
• Polarizability: 21.14793 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.26276

Product Information

• Purity: 95+%