2-(trifluoromethyl)-4,5-dihydro-1H-imidazole

• ChemBase ID: 58609
• Molecular Formular: C4H5F3N2
• Molecular Mass: 138.0911096
• Monoisotopic Mass: 138.04048283
• SMILES: C1(=NCCN1)C(F)(F)F
• Canonical SMILES: FC(C1=NCCN1)(F)F
• InChI: InChI=1S/C4H5F3N2/c5-4(6,7)3-8-1-2-9-3/h1-2H2,(H,8,9)
• InChIKey: AJVDOFRZQWMSLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)-4,5-dihydro-1H-imidazole
• IUPAC Traditional name: 2-(trifluoromethyl)-4,5-dihydro-1H-imidazole
• Synonyms: 2-(Trifluoromethyl)-4,5-dihydro-1H-imidazole

Database IDs

• MDL Number: MFCD15146542
• PubChem SID: 162063372
• PubChem CID: 256228

CALCULATED PROPERTIES

• Acid pKa: 19.477928
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.501629
• LogD (pH = 7.4): 0.501629
• Log P: 0.501629
• Molar Refractivity: 25.3576 cm^3
• Polarizability: 8.948955 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false