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

• ChemBase ID: 98533
• Molecular Formular: C10H7F3N2
• Molecular Mass: 212.1711896
• Monoisotopic Mass: 212.05613289
• SMILES: n1c(c2ccccc2)[nH]cc1C(F)(F)F
• Canonical SMILES: FC(c1c[nH]c(n1)c1ccccc1)(F)F
• InChI: InChI=1S/C10H7F3N2/c11-10(12,13)8-6-14-9(15-8)7-4-2-1-3-5-7/h1-6H,(H,14,15)
• InChIKey: BNLUKQUPRXZCDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-4-(trifluoromethyl)-1H-imidazole
• IUPAC Traditional name: 2-phenyl-4-(trifluoromethyl)-1H-imidazole
• Synonyms: 2-Phenyl-4-(trifluoromethyl)-1H-imidazole

Database IDs

• CAS Number: 33469-36-2
• PubChem SID: 162084949
• PubChem CID: 611358

CALCULATED PROPERTIES

• Acid pKa: 10.878779
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1375248
• LogD (pH = 7.4): 3.1430335
• Log P: 3.1432447
• Molar Refractivity: 59.7161 cm^3
• Polarizability: 18.473585 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: 98%