4,5-bis(trifluoromethyl)-1H-imidazole

• ChemBase ID: 66126
• Molecular Formular: C5H2F6N2
• Molecular Mass: 204.0731992
• Monoisotopic Mass: 204.01221739
• SMILES: c1nc(c([nH]1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(c1[nH]cnc1C(F)(F)F)(F)F
• InChI: InChI=1S/C5H2F6N2/c6-4(7,8)2-3(5(9,10)11)13-1-12-2/h1H,(H,12,13)
• InChIKey: OTWRLZYPCYXBFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-bis(trifluoromethyl)-1H-imidazole
• IUPAC Traditional name: 4,5-bis(trifluoromethyl)-1H-imidazole
• Synonyms: 4,5-Bis(trifluoromethyl)imidazole

Database IDs

• MDL Number: MFCD12546953
• PubChem SID: 162031865
• PubChem CID: 312115

CALCULATED PROPERTIES

• Acid pKa: 8.573886
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9147912
• LogD (pH = 7.4): 1.8910962
• Log P: 1.9163243
• Molar Refractivity: 30.4657 cm^3
• Polarizability: 10.584842 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%