8-(4-fluorophenyl)-2H,3H,4H,6H,7H,8H-imidazolidino[2,1-c][1,2,4]triazine-3,4-dione

• ChemBase ID: 115566
• Molecular Formular: C11H9FN4O2
• Molecular Mass: 248.2131632
• Monoisotopic Mass: 248.07095377
• SMILES: n12c(n[nH]c(=O)c1=O)N(CC2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)N1CCn2c1n[nH]c(=O)c2=O
• InChI: InChI=1S/C11H9FN4O2/c12-7-1-3-8(4-2-7)15-5-6-16-10(18)9(17)13-14-11(15)16/h1-4H,5-6H2,(H,13,17)
• InChIKey: NKKFSCXZNDOMIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-fluorophenyl)-2H,3H,4H,6H,7H,8H-imidazolidino[2,1-c][1,2,4]triazine-3,4-dione
• IUPAC Traditional name: 8-(4-fluorophenyl)-2H,6H,7H-imidazolidino[2,1-c][1,2,4]triazine-3,4-dione
• Synonyms: 8-(4-fluorophenyl)-2,6,7,8-tetrahydroimidazo[2,1-c][1,2,4]triazine-3,4-dione

Database IDs

• MDL Number: MFCD11986649
• PubChem SID: 162100737
• PubChem CID: 33677766

CALCULATED PROPERTIES

• Acid pKa: 6.4155226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.794143
• LogD (pH = 7.4): 0.13294518
• Log P: 0.8379567
• Molar Refractivity: 60.6167 cm^3
• Polarizability: 22.191397 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.81653

Product Information

• Purity: 95+%