1-[3-(trifluoromethyl)pyridin-2-yl]piperazine

• ChemBase ID: 8247
• Molecular Formular: C10H12F3N3
• Molecular Mass: 231.2175896
• Monoisotopic Mass: 231.09833206
• SMILES: c1cnc(c(c1)C(F)(F)F)N1CCNCC1
• Canonical SMILES: FC(c1cccnc1N1CCNCC1)(F)F
• InChI: InChI=1S/C10H12F3N3/c11-10(12,13)8-2-1-3-15-9(8)16-6-4-14-5-7-16/h1-3,14H,4-7H2
• InChIKey: FRFKCMNQNNNZNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)pyridin-2-yl]piperazine
• IUPAC Traditional name: 1-[3-(trifluoromethyl)pyridin-2-yl]piperazine
• Synonyms: 2-(Piperazin-1-yl)-3-(trifluoromethyl)pyridine; 1-[3-(Trifluoromethyl)pyridin-2-yl]piperazine 99%; 1-(3-(TrifluoroMethyl)pyridin-2-yl)piperazine; 1-[3-(Trifluoromethyl)pyrid-2-yl]piperazine; 1-[3-(trifluoromethyl)-2-pyridyl]piperazine

Database IDs

• CAS Number: 87394-63-6
• MDL Number: MFCD00114705
• PubChem SID: 160971554
• PubChem CID: 2777786

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1456583
• LogD (pH = 7.4): 0.44806367
• Log P: 1.799995
• Molar Refractivity: 55.3723 cm^3
• Polarizability: 19.885508 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-47°C
• Boiling Point: 106°C/1.5mm

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%; 97%