5-butyl-5-(4-fluorophenyl)imidazolidine-2,4-dione

• ChemBase ID: 251227
• Molecular Formular: C13H15FN2O2
• Molecular Mass: 250.2688032
• Monoisotopic Mass: 250.11175595
• SMILES: N1C(=O)C(NC1=O)(c1ccc(cc1)F)CCCC
• Canonical SMILES: CCCCC1(NC(=O)NC1=O)c1ccc(cc1)F
• InChI: InChI=1S/C13H15FN2O2/c1-2-3-8-13(11(17)15-12(18)16-13)9-4-6-10(14)7-5-9/h4-7H,2-3,8H2,1H3,(H2,15,16,17,18)
• InChIKey: NAVKQMFSENZTKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-5-(4-fluorophenyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-butyl-5-(4-fluorophenyl)imidazolidine-2,4-dione
• Synonyms: 5-butyl-5-(4-fluorophenyl)imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD06673457
• PubChem SID: 164307137
• PubChem CID: 4780006

CALCULATED PROPERTIES

• Acid pKa: 9.525816
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.473296
• LogD (pH = 7.4): 2.470135
• Log P: 2.4733365
• Molar Refractivity: 64.0597 cm^3
• Polarizability: 24.61747 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 2.776

Product Information

• Purity: 95%