2-(1H-imidazol-1-yl)-5-(trifluoromethyl)aniline dihydrochloride

• ChemBase ID: 257999
• Molecular Formular: C10H10Cl2F3N3
• Molecular Mass: 300.1077096
• Monoisotopic Mass: 299.02038736
• SMILES: C(c1cc(c(n2cncc2)cc1)N)(F)(F)F.Cl.Cl
• Canonical SMILES: Nc1cc(ccc1n1cncc1)C(F)(F)F.Cl.Cl
• InChI: InChI=1S/C10H8F3N3.2ClH/c11-10(12,13)7-1-2-9(8(14)5-7)16-4-3-15-6-16;;/h1-6H,14H2;2*1H
• InChIKey: PCUBEIYIOQRLBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)-5-(trifluoromethyl)aniline dihydrochloride
• IUPAC Traditional name: 2-(imidazol-1-yl)-5-(trifluoromethyl)aniline dihydrochloride
• Synonyms: 2-(1H-imidazol-1-yl)-5-(trifluoromethyl)aniline dihydrochloride

Database IDs

• MDL Number: MFCD11505591
• PubChem SID: 164313909
• PubChem CID: 43810736

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7205606
• LogD (pH = 7.4): 1.323484
• Log P: 1.3605
• Molar Refractivity: 64.6805 cm^3
• Polarizability: 19.647009 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 2.092

Product Information

• Purity: 95%