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

• ChemBase ID: 93667
• Molecular Formular: C15H15Cl2F3N5
• Molecular Mass: 393.2143096
• Monoisotopic Mass: 392.06566053
• SMILES: n1cc(cc(c1N1CCN(c2ncccc2[NH2+])CC1)Cl)C(F)(F)F.[Cl-]
• Canonical SMILES: Clc1cc(cnc1N1CCN(CC1)c1ncccc1[NH2+])C(F)(F)F.[Cl-]
• InChI: InChI=1S/C15H15ClF3N5.ClH/c16-11-8-10(15(17,18)19)9-22-13(11)23-4-6-24(7-5-23)14-12(20)2-1-3-21-14;/h1-3,8-9H,4-7,20H2;1H
• InChIKey: SRFJZQKVDIBUMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00793058
• PubChem SID: 162080352
• PubChem CID: 2783010

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0235686
• LogD (pH = 7.4): 3.0914888
• Log P: 3.2260668
• Molar Refractivity: 99.0581 cm^3
• Polarizability: 31.566856 Å^3
• Polar Surface Area: 59.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-210°C

Safety Information

• Storage Warning: Irritant