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

• ChemBase ID: 274763
• Molecular Formular: C11H11F3N2O2
• Molecular Mass: 260.2124496
• Monoisotopic Mass: 260.07726226
• SMILES: N1(C(=O)C(CC1)N)c1cc(OC(F)(F)F)ccc1
• Canonical SMILES: O=C1C(N)CCN1c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C11H11F3N2O2/c12-11(13,14)18-8-3-1-2-7(6-8)16-5-4-9(15)10(16)17/h1-3,6,9H,4-5,15H2
• InChIKey: PTBTWPGLOSJWMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16203057
• PubChem SID: 164330673
• PubChem CID: 19710959

CALCULATED PROPERTIES

• Acid pKa: 17.760246
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8751207
• LogD (pH = 7.4): 0.792461
• Log P: 1.6823951
• Molar Refractivity: 53.1086 cm^3
• Polarizability: 21.63614 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.084

Product Information

• Purity: 95%