2-methyl-6-(piperidin-3-yl)-4-{[3-(trifluoromethyl)phenyl]methyl}pyridine

• ChemBase ID: 61993
• Molecular Formular: C19H21F3N2
• Molecular Mass: 334.3786496
• Monoisotopic Mass: 334.16568334
• SMILES: C(c1cc(Cc2cc(nc(c2)C)C2CNCCC2)ccc1)(F)(F)F
• Canonical SMILES: Cc1cc(Cc2cccc(c2)C(F)(F)F)cc(n1)C1CCCNC1
• InChI: InChI=1S/C19H21F3N2/c1-13-8-15(11-18(24-13)16-5-3-7-23-12-16)9-14-4-2-6-17(10-14)19(20,21)22/h2,4,6,8,10-11,16,23H,3,5,7,9,12H2,1H3
• InChIKey: ZIFNQLGQOFKWFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(piperidin-3-yl)-4-{[3-(trifluoromethyl)phenyl]methyl}pyridine
• IUPAC Traditional name: 2-methyl-6-(piperidin-3-yl)-4-{[3-(trifluoromethyl)phenyl]methyl}pyridine
• Synonyms: 6-Methyl-4-(3-trifluoromethyl-benzyl)-1',2',3',4',5',6'-hexahydro-[2,3']bipyridinyl

Database IDs

• MDL Number: MFCD21605773
• PubChem SID: 162027732
• PubChem CID: 66509332

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.98703647
• LogD (pH = 7.4): 1.9416585
• Log P: 4.247442
• Molar Refractivity: 89.0726 cm^3
• Polarizability: 33.420837 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false