1-[2-(4-fluorophenyl)ethyl]-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 259041
• Molecular Formular: C12H10FNO2
• Molecular Mass: 219.2117032
• Monoisotopic Mass: 219.06955679
• SMILES: N1(C(=O)C=CC1=O)CCc1ccc(F)cc1
• Canonical SMILES: O=C1C=CC(=O)N1CCc1ccc(cc1)F
• InChI: InChI=1S/C12H10FNO2/c13-10-3-1-9(2-4-10)7-8-14-11(15)5-6-12(14)16/h1-6H,7-8H2
• InChIKey: FRAZLHQYPSVWQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-fluorophenyl)ethyl]-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
• Synonyms: 1-[2-(4-fluorophenyl)ethyl]-2,5-dihydro-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD11149200
• PubChem SID: 164314951
• PubChem CID: 12164213

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7436094
• LogD (pH = 7.4): 1.7436094
• Log P: 1.7436094
• Molar Refractivity: 57.8321 cm^3
• Polarizability: 21.386862 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 2.06

Product Information

• Purity: 95%