2-(4-methylphenyl)-4-(trifluoromethyl)-1H-imidazole

• ChemBase ID: 98539
• Molecular Formular: C11H9F3N2
• Molecular Mass: 226.1977696
• Monoisotopic Mass: 226.07178296
• SMILES: n1c(c2ccc(cc2)C)[nH]cc1C(F)(F)F
• Canonical SMILES: Cc1ccc(cc1)c1[nH]cc(n1)C(F)(F)F
• InChI: InChI=1S/C11H9F3N2/c1-7-2-4-8(5-3-7)10-15-6-9(16-10)11(12,13)14/h2-6H,1H3,(H,15,16)
• InChIKey: RHUFQNGBEGDCJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-4-(trifluoromethyl)-1H-imidazole
• IUPAC Traditional name: 2-(4-methylphenyl)-4-(trifluoromethyl)-1H-imidazole
• Synonyms: 2-(p-Tolyl)-4-(trifluoromethyl)-1H-imidazole; 2-(4-Methylphenyl)-4-(trifluoromethyl)-1H-imidazole

Database IDs

• CAS Number: 33469-18-0
• PubChem SID: 162105134
• PubChem CID: 10537210

CALCULATED PROPERTIES

• Acid pKa: 10.918543
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.650404
• LogD (pH = 7.4): 3.65646
• Log P: 3.6566663
• Molar Refractivity: 64.7573 cm^3
• Polarizability: 20.215027 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%