2-[3-(trifluoromethyl)phenyl]-1H-imidazole

• ChemBase ID: 273534
• Molecular Formular: C10H7F3N2
• Molecular Mass: 212.1711896
• Monoisotopic Mass: 212.05613289
• SMILES: C(c1cc(c2ncc[nH]2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)c1ncc[nH]1)(F)F
• InChI: InChI=1S/C10H7F3N2/c11-10(12,13)8-3-1-2-7(6-8)9-14-4-5-15-9/h1-6H,(H,14,15)
• InChIKey: FKNKITNWTIFPFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)phenyl]-1H-imidazole
• IUPAC Traditional name: 2-[3-(trifluoromethyl)phenyl]-1H-imidazole
• Synonyms: 2-[3-(trifluoromethyl)phenyl]-1H-imidazole

Database IDs

• MDL Number: MFCD08668838
• PubChem SID: 164329444
• PubChem CID: 15892560

CALCULATED PROPERTIES

• Acid pKa: 12.638961
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0885105
• LogD (pH = 7.4): 2.7283328
• Log P: 2.7573946
• Molar Refractivity: 60.0881 cm^3
• Polarizability: 18.468267 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 2.988

Product Information

• Purity: 95%