1-(3,4-difluorophenyl)-5-methyl-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 262463
• Molecular Formular: C10H8F2N2O
• Molecular Mass: 210.1801264
• Monoisotopic Mass: 210.06046933
• SMILES: n1(c(=O)[nH]cc1C)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)n1c(C)c[nH]c1=O
• InChI: InChI=1S/C10H8F2N2O/c1-6-5-13-10(15)14(6)7-2-3-8(11)9(12)4-7/h2-5H,1H3,(H,13,15)
• InChIKey: ZPKNGZFWHGBTBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-difluorophenyl)-5-methyl-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: 1-(3,4-difluorophenyl)-5-methyl-3H-imidazol-2-one
• Synonyms: 1-(3,4-difluorophenyl)-5-methyl-2,3-dihydro-1H-imidazol-2-one

Database IDs

• MDL Number: MFCD12913170
• PubChem SID: 164318373
• PubChem CID: 45792079

CALCULATED PROPERTIES

• Acid pKa: 10.583903
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0012326
• LogD (pH = 7.4): 2.000973
• Log P: 2.001236
• Molar Refractivity: 51.2708 cm^3
• Polarizability: 18.522896 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): 2.67

Product Information

• Purity: 95%