1-[5-(trifluoromethyl)pyridin-2-yl]piperazine

• ChemBase ID: 8251
• Molecular Formular: C10H12F3N3
• Molecular Mass: 231.2175896
• Monoisotopic Mass: 231.09833206
• SMILES: c1(cnc(cc1)N1CCNCC1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(nc1)N1CCNCC1)(F)F
• InChI: InChI=1S/C10H12F3N3/c11-10(12,13)8-1-2-9(15-7-8)16-5-3-14-4-6-16/h1-2,7,14H,3-6H2
• InChIKey: BNMSJUIMZULLAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(trifluoromethyl)pyridin-2-yl]piperazine
• IUPAC Traditional name: 1-[5-(trifluoromethyl)pyridin-2-yl]piperazine
• Synonyms: 1-(5-(trifluoromethyl)pyridin-2-yl)piperazine; 1-[5-Trifluoromethyl)pyridine-2-yl]piperazine; 1-[5-(Trifluoromethyl)pyridin-2-yl]piperazine 97%; 1-[5-(Trifluoromethyl)pyrid-2-yl]piperazine; 1-(5-trifluoromethyl-pyridin-2-yl)-piperazine

Database IDs

• CAS Number: 132834-58-3
• MDL Number: MFCD00114708
• PubChem SID: 160971558
• PubChem CID: 667618

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1663224
• LogD (pH = 7.4): 0.40289992
• Log P: 1.799995
• Molar Refractivity: 55.3723 cm^3
• Polarizability: 19.884792 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-46°C
• Boiling Point: 122°C/2mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%