1-(5-amino-2-fluorophenyl)pyrrolidin-2-one

• ChemBase ID: 257488
• Molecular Formular: C10H11FN2O
• Molecular Mass: 194.2055432
• Monoisotopic Mass: 194.0855412
• SMILES: N1(c2cc(N)ccc2F)C(=O)CCC1
• Canonical SMILES: Nc1ccc(c(c1)N1CCCC1=O)F
• InChI: InChI=1S/C10H11FN2O/c11-8-4-3-7(12)6-9(8)13-5-1-2-10(13)14/h3-4,6H,1-2,5,12H2
• InChIKey: CMESHIWWYRXULU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-amino-2-fluorophenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(5-amino-2-fluorophenyl)pyrrolidin-2-one
• Synonyms: 1-(5-amino-2-fluorophenyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD09044193
• PubChem SID: 164313398
• PubChem CID: 16771885

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.61144316
• LogD (pH = 7.4): 0.6157461
• Log P: 0.6158012
• Molar Refractivity: 51.849 cm^3
• Polarizability: 19.003286 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 1.13

Product Information

• Purity: 95%