2-(pyrrolidin-2-yl)-4-[3-(trifluoromethyl)phenyl]-1H-imidazole dihydrochloride

• ChemBase ID: 276456
• Molecular Formular: C14H16Cl2F3N3
• Molecular Mass: 354.1981496
• Monoisotopic Mass: 353.06733755
• SMILES: n1c([nH]cc1c1cc(C(F)(F)F)ccc1)C1NCCC1.Cl.Cl
• Canonical SMILES: FC(c1cccc(c1)c1c[nH]c(n1)C1CCCN1)(F)F.Cl.Cl
• InChI: InChI=1S/C14H14F3N3.2ClH/c15-14(16,17)10-4-1-3-9(7-10)12-8-19-13(20-12)11-5-2-6-18-11;;/h1,3-4,7-8,11,18H,2,5-6H2,(H,19,20);2*1H
• InChIKey: ICJHJOIKVQDKPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-2-yl)-4-[3-(trifluoromethyl)phenyl]-1H-imidazole dihydrochloride
• IUPAC Traditional name: 2-(pyrrolidin-2-yl)-4-[3-(trifluoromethyl)phenyl]-1H-imidazole dihydrochloride
• Synonyms: 2-(pyrrolidin-2-yl)-4-[3-(trifluoromethyl)phenyl]-1H-imidazole dihydrochloride

Database IDs

• MDL Number: MFCD19382195
• PubChem SID: 164332366
• PubChem CID: 54594197

CALCULATED PROPERTIES

• Acid pKa: 12.828244
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.08509307
• LogD (pH = 7.4): 1.2707777
• Log P: 3.014969
• Molar Refractivity: 69.612 cm^3
• Polarizability: 27.20925 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242°C
• Hydrophobicity(logP): 2.78

Product Information

• Purity: 95%