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

• ChemBase ID: 279189
• Molecular Formular: C14H16Cl2F3N3
• Molecular Mass: 354.1981496
• Monoisotopic Mass: 353.06733755
• SMILES: n1c(c2c(C(F)(F)F)cccc2)c[nH]c1C1NCCC1.Cl.Cl
• Canonical SMILES: FC(c1ccccc1c1c[nH]c(n1)C1CCCN1)(F)F.Cl.Cl
• InChI: InChI=1S/C14H14F3N3.2ClH/c15-14(16,17)10-5-2-1-4-9(10)12-8-19-13(20-12)11-6-3-7-18-11;;/h1-2,4-5,8,11,18H,3,6-7H2,(H,19,20);2*1H
• InChIKey: BWGXLBBLDJUVQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20233619
• PubChem SID: 164335099
• PubChem CID: 54595185

CALCULATED PROPERTIES

• Acid pKa: 12.5242405
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.082374774
• LogD (pH = 7.4): 1.2795805
• Log P: 3.014969
• Molar Refractivity: 69.612 cm^3
• Polarizability: 27.212738 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.78

Product Information

• Purity: 95%