3-amino-1-(3-chloro-4-fluorophenyl)pyrrolidin-2-one

• ChemBase ID: 247533
• Molecular Formular: C10H10ClFN2O
• Molecular Mass: 228.6506032
• Monoisotopic Mass: 228.04656885
• SMILES: N1(C(=O)C(CC1)N)c1cc(c(cc1)F)Cl
• Canonical SMILES: O=C1C(N)CCN1c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C10H10ClFN2O/c11-7-5-6(1-2-8(7)12)14-4-3-9(13)10(14)15/h1-2,5,9H,3-4,13H2
• InChIKey: JOWFUPCKNXLCPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(3-chloro-4-fluorophenyl)pyrrolidin-2-one
• IUPAC Traditional name: 3-amino-1-(3-chloro-4-fluorophenyl)pyrrolidin-2-one
• Synonyms: 3-amino-1-(3-chloro-4-fluorophenyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD14689816
• PubChem SID: 164303443
• PubChem CID: 19710976

CALCULATED PROPERTIES

• Acid pKa: 17.76477
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5594858
• LogD (pH = 7.4): 0.10809584
• Log P: 0.9980301
• Molar Refractivity: 55.0595 cm^3
• Polarizability: 21.329002 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 1.912

Product Information

• Purity: 95%