2-(4-fluorophenyl)-hexahydro-1H-pyrrolo[1,2-c]imidazolidine-1,3-dione

• ChemBase ID: 258540
• Molecular Formular: C12H11FN2O2
• Molecular Mass: 234.2263432
• Monoisotopic Mass: 234.08045582
• SMILES: N1(C(=O)N2C(C1=O)CCC2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)N1C(=O)C2N(C1=O)CCC2
• InChI: InChI=1S/C12H11FN2O2/c13-8-3-5-9(6-4-8)15-11(16)10-2-1-7-14(10)12(15)17/h3-6,10H,1-2,7H2
• InChIKey: JGUIUTGWRXDUGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-hexahydro-1H-pyrrolo[1,2-c]imidazolidine-1,3-dione
• IUPAC Traditional name: 2-(4-fluorophenyl)-tetrahydropyrrolo[1,2-c]imidazolidine-1,3-dione
• Synonyms: 2-(4-fluorophenyl)-hexahydro-1H-pyrrolo[1,2-a]imidazolidine-1,3-dione

Database IDs

• MDL Number: MFCD11857830
• PubChem SID: 164314450
• PubChem CID: 13246228

CALCULATED PROPERTIES

• Acid pKa: 14.900624
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4155458
• LogD (pH = 7.4): 1.4155458
• Log P: 1.4155458
• Molar Refractivity: 58.1198 cm^3
• Polarizability: 22.06935 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.427

Product Information

• Purity: 95%