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

• ChemBase ID: 274626
• Molecular Formular: C11H11F3N2O
• Molecular Mass: 244.2130496
• Monoisotopic Mass: 244.08234764
• SMILES: N1(C(=O)C(CC1)N)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: NC1CCN(C1=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H11F3N2O/c12-11(13,14)7-1-3-8(4-2-7)16-6-5-9(15)10(16)17/h1-4,9H,5-6,15H2
• InChIKey: ONDREYOIMVPCBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16202975
• PubChem SID: 164330536
• PubChem CID: 54593288

CALCULATED PROPERTIES

• Acid pKa: 17.765327
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4283841
• LogD (pH = 7.4): 0.23919754
• Log P: 1.129132
• Molar Refractivity: 56.012 cm^3
• Polarizability: 20.854721 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 1.939

Product Information

• Purity: 95%