2-[3-(pyridin-3-yl)propyl]-4-(trifluoromethyl)pyridine

• ChemBase ID: 576640
• Molecular Formular: C14H13F3N2
• Molecular Mass: 266.2616296
• Monoisotopic Mass: 266.10308309
• SMILES: C(c1cc(ncc1)CCCc1cnccc1)(F)(F)F
• Canonical SMILES: FC(c1ccnc(c1)CCCc1cccnc1)(F)F
• InChI: InChI=1S/C14H13F3N2/c15-14(16,17)12-6-8-19-13(9-12)5-1-3-11-4-2-7-18-10-11/h2,4,6-10H,1,3,5H2
• InChIKey: XOZYMOZLDPBVCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(pyridin-3-yl)propyl]-4-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-[3-(pyridin-3-yl)propyl]-4-(trifluoromethyl)pyridine
• Synonyms: 2-(3-pyridin-3-ylpropyl)-4-(trifluoromethyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7742293
• LogD (pH = 7.4): 3.2614892
• Log P: 3.2705967
• Molar Refractivity: 66.2333 cm^3
• Polarizability: 24.526491 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.67
• LOG S: -2.12
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 5