1-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]piperazine

• ChemBase ID: 54022
• Molecular Formular: C10H11ClF3N3
• Molecular Mass: 265.6626496
• Monoisotopic Mass: 265.05935971
• SMILES: N1(CCNCC1)c1cc(cc(n1)Cl)C(F)(F)F
• Canonical SMILES: Clc1nc(cc(c1)C(F)(F)F)N1CCNCC1
• InChI: InChI=1S/C10H11ClF3N3/c11-8-5-7(10(12,13)14)6-9(16-8)17-3-1-15-2-4-17/h5-6,15H,1-4H2
• InChIKey: RZZSTFZKBKGBKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]piperazine
• IUPAC Traditional name: 1-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]piperazine
• Synonyms: 1'-(6-Chloro-4-(trifluoromethyl)pyridin-2-yl)-piperazine

Database IDs

• MDL Number: MFCD09991799
• PubChem SID: 162058785
• PubChem CID: 28875858

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3278309
• LogD (pH = 7.4): 1.2476075
• Log P: 2.6242168
• Molar Refractivity: 61.2384 cm^3
• Polarizability: 21.926123 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%