1-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazine

• ChemBase ID: 290607
• Molecular Formular: C11H14F3N3
• Molecular Mass: 245.2441696
• Monoisotopic Mass: 245.11398212
• SMILES: FC(c1cnc(N2CCN(C)CC2)cc1)(F)F
• Canonical SMILES: CN1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C11H14F3N3/c1-16-4-6-17(7-5-16)10-3-2-9(8-15-10)11(12,13)14/h2-3,8H,4-7H2,1H3
• InChIKey: BOIFDXWRPSEUMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazine
• IUPAC Traditional name: 1-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazine
• Synonyms: 1-Methyl-4-(5-(trifluoromethyl)pyridin-2-yl)piperazine

Database IDs

• CAS Number: 192564-53-7
• PubChem SID: 180676138
• PubChem CID: 829355

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.21516804
• LogD (pH = 7.4): 1.8488679
• Log P: 2.1830428
• Molar Refractivity: 60.667 cm^3
• Polarizability: 21.691395 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%