3-[(4-fluorophenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione

• ChemBase ID: 40351
• Molecular Formular: C12H13FN2O2
• Molecular Mass: 236.2422232
• Monoisotopic Mass: 236.09610589
• SMILES: N1(C(=O)NC(C1=O)(C)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C12H13FN2O2/c1-12(2)10(16)15(11(17)14-12)7-8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3,(H,14,17)
• InChIKey: SGWGCWDDLGZBFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-[(4-fluorophenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione
• Synonyms: 3-(4-Fluorobenzyl)-5,5-dimethyl-1H-imidazole-2,4(3H,5H)-dione

Database IDs

• MDL Number: MFCD05975052
• PubChem SID: 162045114
• PubChem CID: 3839466

CALCULATED PROPERTIES

• Acid pKa: 10.793923
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6421586
• LogD (pH = 7.4): 1.6419874
• Log P: 1.6421608
• Molar Refractivity: 59.979 cm^3
• Polarizability: 22.792595 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 95 °C; 94-95°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%