2-(1H-imidazol-1-yl)-1-[3-(trifluoromethyl)phenyl]ethan-1-amine dihydrochloride

• ChemBase ID: 260178
• Molecular Formular: C12H14Cl2F3N3
• Molecular Mass: 328.1608696
• Monoisotopic Mass: 327.05168748
• SMILES: C(c1cc(C(Cn2cncc2)N)ccc1)(F)(F)F.Cl.Cl
• Canonical SMILES: NC(c1cccc(c1)C(F)(F)F)Cn1cncc1.Cl.Cl
• InChI: InChI=1S/C12H12F3N3.2ClH/c13-12(14,15)10-3-1-2-9(6-10)11(16)7-18-5-4-17-8-18;;/h1-6,8,11H,7,16H2;2*1H
• InChIKey: GBJKVTKOIUNJCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)-1-[3-(trifluoromethyl)phenyl]ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(imidazol-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanamine dihydrochloride
• Synonyms: 2-(1H-imidazol-1-yl)-1-[3-(trifluoromethyl)phenyl]ethan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD12197138
• PubChem SID: 164316088
• PubChem CID: 45791513

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4930754
• LogD (pH = 7.4): 0.27790058
• Log P: 1.9435567
• Molar Refractivity: 62.1158 cm^3
• Polarizability: 22.930387 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 273 - 275°C
• Hydrophobicity(logP): 1.611

Product Information

• Purity: 95%