1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-methylpiperazine

• ChemBase ID: 22063
• Molecular Formular: C11H13ClF3N3
• Molecular Mass: 279.6892296
• Monoisotopic Mass: 279.07500977
• SMILES: c1(cnc(c(c1)Cl)N1CCNC(C1)C)C(F)(F)F
• Canonical SMILES: CC1NCCN(C1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C11H13ClF3N3/c1-7-6-18(3-2-16-7)10-9(12)4-8(5-17-10)11(13,14)15/h4-5,7,16H,2-3,6H2,1H3
• InChIKey: COHIQGNDIJOLQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-methylpiperazine
• IUPAC Traditional name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-methylpiperazine
• Synonyms: 1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-3-methylpiperazine

Database IDs

• MDL Number: MFCD08692451
• PubChem SID: 160985370
• PubChem CID: 44717396

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16087174
• LogD (pH = 7.4): 1.3846792
• Log P: 2.8206146
• Molar Refractivity: 64.5959 cm^3
• Polarizability: 23.688042 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-65°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false