{2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl}methanamine

• ChemBase ID: 803428
• Molecular Formular: C11H10F3N3
• Molecular Mass: 241.2124096
• Monoisotopic Mass: 241.082682
• SMILES: C(N)c1[nH]c(nc1)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: NCc1cnc([nH]1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H10F3N3/c12-11(13,14)8-3-1-7(2-4-8)10-16-6-9(5-15)17-10/h1-4,6H,5,15H2,(H,16,17)
• InChIKey: TYOSFHZTUODIAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl}methanamine
• IUPAC Traditional name: {2-[4-(trifluoromethyl)phenyl]-3H-imidazol-4-yl}methanamine
• Synonyms: 1-(2-[4-(TRIFLUOROMETHYL)PHENYL]-1H-IMIDAZOL-5-YL)METHANAMINE

CALCULATED PROPERTIES

• Acid pKa: 11.907298
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2047999
• LogD (pH = 7.4): 0.44679707
• Log P: 1.8031641
• Molar Refractivity: 68.439 cm^3
• Polarizability: 21.804901 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%