2-(piperidin-4-yl)-5-(trifluoromethyl)pyridine

• ChemBase ID: 813924
• Molecular Formular: C11H13F3N2
• Molecular Mass: 230.2295296
• Monoisotopic Mass: 230.10308309
• SMILES: n1c(ccc(c1)C(F)(F)F)C1CCNCC1
• Canonical SMILES: FC(c1ccc(nc1)C1CCNCC1)(F)F
• InChI: InChI=1S/C11H13F3N2/c12-11(13,14)9-1-2-10(16-7-9)8-3-5-15-6-4-8/h1-2,7-8,15H,3-6H2
• InChIKey: BVCZQTSASACGNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-4-yl)-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-(piperidin-4-yl)-5-(trifluoromethyl)pyridine
• Synonyms: 2-(piperidin-4-yl)-5-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 912556-78-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3491529
• LogD (pH = 7.4): -0.6189695
• Log P: 1.8683699
• Molar Refractivity: 54.8979 cm^3
• Polarizability: 20.447649 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%