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

• ChemBase ID: 117126
• Molecular Formular: C12H10F3NO
• Molecular Mass: 241.2091096
• Monoisotopic Mass: 241.07144861
• SMILES: C(c1ccc(/C=C\2/C(=O)NCC2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)/C=C/1\CCNC1=O)(F)F
• InChI: InChI=1S/C12H10F3NO/c13-12(14,15)10-3-1-8(2-4-10)7-9-5-6-16-11(9)17/h1-4,7H,5-6H2,(H,16,17)/b9-7+
• InChIKey: FHSYOTAYRALNBW-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107112
• PubChem CID: 71300275

CALCULATED PROPERTIES

• Acid pKa: 12.452256
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3526545
• LogD (pH = 7.4): 2.3526819
• Log P: 2.3526857
• Molar Refractivity: 58.378 cm^3
• Polarizability: 20.959211 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.43776

Product Information

• Purity: 95+%