4-(2,2,2-trifluoroethyl)-1H-imidazole hydrochloride

• ChemBase ID: 29900
• Molecular Formular: C5H6ClF3N2
• Molecular Mass: 186.5627496
• Monoisotopic Mass: 186.01716054
• SMILES: c1nc(c[nH]1)CC(F)(F)F.Cl
• Canonical SMILES: FC(Cc1nc[nH]c1)(F)F.Cl
• InChI: InChI=1S/C5H5F3N2.ClH/c6-5(7,8)1-4-2-9-3-10-4;/h2-3H,1H2,(H,9,10);1H
• InChIKey: XFDFORBSFGDQSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2,2-trifluoroethyl)-1H-imidazole hydrochloride
• IUPAC Traditional name: 4-(2,2,2-trifluoroethyl)-1H-imidazole hydrochloride
• Synonyms: 4-(2,2,2-Trifluoroethyl)-1H-imidazole hydrochloride

Database IDs

• MDL Number: MFCD11226530
• PubChem SID: 160993207
• PubChem CID: 45790495

CALCULATED PROPERTIES

• Acid pKa: 13.366853
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.30867496
• LogD (pH = 7.4): 1.0096861
• Log P: 1.051109
• Molar Refractivity: 29.1637 cm^3
• Polarizability: 10.353897 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: 95%