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

• ChemBase ID: 100216
• Molecular Formular: C15H16Cl2F3N5
• Molecular Mass: 394.2222496
• Monoisotopic Mass: 393.07348556
• SMILES: n1c(c(cc(c1)C(F)(F)F)Cl)N1CCN(c2ncccc2N)CC1.Cl
• Canonical SMILES: Clc1cc(cnc1N1CCN(CC1)c1ncccc1N)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-amine hydrochloride
• IUPAC Traditional name: 2-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}pyridin-3-amine hydrochloride
• Synonyms: 3-Amino-2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]pyridine hydrochloride 97%

Database IDs

• MDL Number: MFCD00793058
• PubChem SID: 162086362
• PubChem CID: 2773903

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0235686
• LogD (pH = 7.4): 3.0914888
• Log P: 3.2260668
• Molar Refractivity: 88.8273 cm^3
• Polarizability: 31.280382 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-210°C

Safety Information

• Storage Warning: Irritant