3-chloro-4-(diethylamino)-1-(4-fluorophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 250092
• Molecular Formular: C14H14ClFN2O2
• Molecular Mass: 296.7245632
• Monoisotopic Mass: 296.0727836
• SMILES: C1(=C(C(=O)N(C1=O)c1ccc(cc1)F)N(CC)CC)Cl
• Canonical SMILES: CCN(C1=C(Cl)C(=O)N(C1=O)c1ccc(cc1)F)CC
• InChI: InChI=1S/C14H14ClFN2O2/c1-3-17(4-2)12-11(15)13(19)18(14(12)20)10-7-5-9(16)6-8-10/h5-8H,3-4H2,1-2H3
• InChIKey: RRVHAZDAZGVOME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(diethylamino)-1-(4-fluorophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 3-chloro-4-(diethylamino)-1-(4-fluorophenyl)pyrrole-2,5-dione
• Synonyms: 3-chloro-4-(diethylamino)-1-(4-fluorophenyl)-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD07339126
• PubChem SID: 164306002
• PubChem CID: 7130651

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1507866
• LogD (pH = 7.4): 2.1507914
• Log P: 2.1507914
• Molar Refractivity: 76.2248 cm^3
• Polarizability: 28.092266 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 114°C
• Hydrophobicity(logP): 4.446

Product Information

• Purity: 95%