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

• ChemBase ID: 235315
• Molecular Formular: C11H12ClF3N2O
• Molecular Mass: 280.6739896
• Monoisotopic Mass: 280.05902535
• SMILES: N1(C(=O)CC(C1)N)c1cc(C(F)(F)F)ccc1.Cl
• Canonical SMILES: NC1CC(=O)N(C1)c1cccc(c1)C(F)(F)F.Cl
• InChI: InChI=1S/C11H11F3N2O.ClH/c12-11(13,14)7-2-1-3-9(4-7)16-6-8(15)5-10(16)17;/h1-4,8H,5-6,15H2;1H
• InChIKey: YDGPWVYBRGMWBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22056400
• PubChem SID: 164291225
• PubChem CID: 71755479

CALCULATED PROPERTIES

• Acid pKa: 19.046915
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7669934
• LogD (pH = 7.4): -0.500574
• Log P: 1.1539958
• Molar Refractivity: 55.7709 cm^3
• Polarizability: 20.854912 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 2.35

Product Information

• Purity: 95%