4-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}anilinium chloride

• ChemBase ID: 93693
• Molecular Formular: C16H16Cl2F3N4
• Molecular Mass: 392.2262496
• Monoisotopic Mass: 391.07041155
• SMILES: n1cc(cc(c1N1CCN(c2ccc(cc2)[NH2+])CC1)Cl)C(F)(F)F.[Cl-]
• Canonical SMILES: Clc1cc(cnc1N1CCN(CC1)c1ccc(cc1)[NH2+])C(F)(F)F.[Cl-]
• InChI: InChI=1S/C16H16ClF3N4.ClH/c17-14-9-11(16(18,19)20)10-22-15(14)24-7-5-23(6-8-24)13-3-1-12(21)2-4-13;/h1-4,9-10H,5-8,21H2;1H
• InChIKey: YLBDDKMQKOAHTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}anilinium chloride
• IUPAC Traditional name: 4-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}anilinium chloride
• Synonyms: 4-{4-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]piperazino}benzenaminium chloride

Database IDs

• MDL Number: MFCD00793115
• PubChem SID: 162080378
• PubChem CID: 2783088

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3950672
• LogD (pH = 7.4): 3.8392956
• Log P: 3.8492818
• Molar Refractivity: 100.9015 cm^3
• Polarizability: 32.384933 Å^3
• Polar Surface Area: 47.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230°C

Safety Information

• Storage Warning: Irritant