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

• ChemBase ID: 99450
• Molecular Formular: C10H12F3N3
• Molecular Mass: 231.2175896
• Monoisotopic Mass: 231.09833206
• SMILES: n1c(cccc1C(F)(F)F)N1CCNCC1
• Canonical SMILES: FC(c1cccc(n1)N1CCNCC1)(F)F
• InChI: InChI=1S/C10H12F3N3/c11-10(12,13)8-2-1-3-9(15-8)16-6-4-14-5-7-16/h1-3,14H,4-7H2
• InChIKey: IAOMYUZAXMFANI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(trifluoromethyl)pyridin-2-yl]piperazine
• IUPAC Traditional name: 1-[6-(trifluoromethyl)pyridin-2-yl]piperazine
• Synonyms: 1-[6-(Trifluoromethyl)pyridin-2-yl]piperazine; 2-(Piperazin-1-yl)-6-(trifluoromethyl)pyridine 97%; 1-[6-(trifluoromethyl)pyridin-2-yl]piperazine

Database IDs

• CAS Number: 127561-18-6
• MDL Number: MFCD00114706
• PubChem SID: 162085715
• PubChem CID: 11424740

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.772833
• LogD (pH = 7.4): 0.7962669
• Log P: 2.1858451
• Molar Refractivity: 55.0003 cm^3
• Polarizability: 19.8879 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102°C/0.5mm

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%