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

• ChemBase ID: 10288
• Molecular Formular: C11H10F3NO
• Molecular Mass: 229.1984096
• Monoisotopic Mass: 229.07144861
• SMILES: c1c(ccc(c1)N1CCCC1=O)C(F)(F)F
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H10F3NO/c12-11(13,14)8-3-5-9(6-4-8)15-7-1-2-10(15)16/h3-6H,1-2,7H2
• InChIKey: RNCNLNNXQWEWLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 73081-88-6
• MDL Number: MFCD00138491
• PubChem SID: 160973595
• PubChem CID: 1268187

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1798737
• LogD (pH = 7.4): 2.1798737
• Log P: 2.1798737
• Molar Refractivity: 52.9059 cm^3
• Polarizability: 19.333267 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false