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

• ChemBase ID: 243395
• Molecular Formular: C12H10F2N2O4
• Molecular Mass: 284.2156064
• Monoisotopic Mass: 284.06086325
• SMILES: N1(C(=O)NC(C1=O)(c1c(cc(cc1)F)F)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)NC(C1=O)(C)c1ccc(cc1F)F
• InChI: InChI=1S/C12H10F2N2O4/c1-12(7-3-2-6(13)4-8(7)14)10(19)16(5-9(17)18)11(20)15-12/h2-4H,5H2,1H3,(H,15,20)(H,17,18)
• InChIKey: ZWPBYAOWRZBOCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13635221
• PubChem SID: 164299305
• PubChem CID: 43247325

CALCULATED PROPERTIES

• Acid pKa: 3.278658
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2971267
• LogD (pH = 7.4): -2.530506
• Log P: 0.90603805
• Molar Refractivity: 61.5314 cm^3
• Polarizability: 23.309063 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.458

Product Information

• Purity: 95%