2-[4-(trifluoromethyl)-1H-imidazol-2-yl]ethan-1-amine

• ChemBase ID: 803461
• Molecular Formular: C6H8F3N3
• Molecular Mass: 179.1430296
• Monoisotopic Mass: 179.06703193
• SMILES: C(Cc1[nH]cc(n1)C(F)(F)F)N
• Canonical SMILES: NCCc1[nH]cc(n1)C(F)(F)F
• InChI: InChI=1S/C6H8F3N3/c7-6(8,9)4-3-11-5(12-4)1-2-10/h3H,1-2,10H2,(H,11,12)
• InChIKey: FFULJPCLPCYWDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethyl)-1H-imidazol-2-yl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(trifluoromethyl)-1H-imidazol-2-yl]ethanamine
• Synonyms: 2-[4-(TRIFLUOROMETHYL)-1H-IMIDAZOL-2-YL]ETHANAMINE

CALCULATED PROPERTIES

• Acid pKa: 11.845662
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4627562
• LogD (pH = 7.4): -1.6392866
• Log P: 0.5544222
• Molar Refractivity: 37.1143 cm^3
• Polarizability: 13.609332 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%