2-[4-(3,4-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid

• ChemBase ID: 245503
• Molecular Formular: C12H10F2N2O4
• Molecular Mass: 284.2156064
• Monoisotopic Mass: 284.06086325
• SMILES: N1(C(=O)NC(C1=O)(c1cc(c(cc1)F)F)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)NC(C1=O)(C)c1ccc(c(c1)F)F
• InChI: InChI=1S/C12H10F2N2O4/c1-12(6-2-3-7(13)8(14)4-6)10(19)16(5-9(17)18)11(20)15-12/h2-4H,5H2,1H3,(H,15,20)(H,17,18)
• InChIKey: AHGHVVOXDHGYMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3,4-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid
• IUPAC Traditional name: [4-(3,4-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid
• Synonyms: 2-[4-(3,4-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid

Database IDs

• MDL Number: MFCD09049925
• PubChem SID: 164301413
• PubChem CID: 16777466

CALCULATED PROPERTIES

• Acid pKa: 3.2786834
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2970963
• LogD (pH = 7.4): -2.5300224
• Log P: 0.90603805
• Molar Refractivity: 61.5314 cm^3
• Polarizability: 23.3073 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.388

Product Information

• Purity: 95%