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

• ChemBase ID: 803449
• Molecular Formular: C5H6F3N3
• Molecular Mass: 165.1164496
• Monoisotopic Mass: 165.05138187
• SMILES: C(N)c1[nH]cc(n1)C(F)(F)F
• Canonical SMILES: NCc1[nH]cc(n1)C(F)(F)F
• InChI: InChI=1S/C5H6F3N3/c6-5(7,8)3-2-10-4(1-9)11-3/h2H,1,9H2,(H,10,11)
• InChIKey: KWQCRYJWRRUUOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(trifluoromethyl)-1H-imidazol-2-yl]methanamine
• IUPAC Traditional name: [4-(trifluoromethyl)-1H-imidazol-2-yl]methanamine
• Synonyms: 1-[4-(TRIFLUOROMETHYL)-1H-IMIDAZOL-2-YL]METHANAMINE

Database IDs

• CAS Number: 944898-11-7

CALCULATED PROPERTIES

• Acid pKa: 10.804254
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1490746
• LogD (pH = 7.4): -0.4617079
• Log P: 0.3174095
• Molar Refractivity: 32.4149 cm^3
• Polarizability: 11.90572 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%