2-[3-(pyridin-4-yl)azetidin-1-yl]-5-(trifluoromethyl)pyridine

• ChemBase ID: 698230
• Molecular Formular: C14H12F3N3
• Molecular Mass: 279.2603896
• Monoisotopic Mass: 279.09833206
• SMILES: N1(c2ncc(C(F)(F)F)cc2)CC(C1)c1ccncc1
• Canonical SMILES: FC(c1ccc(nc1)N1CC(C1)c1ccncc1)(F)F
• InChI: InChI=1S/C14H12F3N3/c15-14(16,17)12-1-2-13(19-7-12)20-8-11(9-20)10-3-5-18-6-4-10/h1-7,11H,8-9H2
• InChIKey: RFBQGWXUPYSBKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(pyridin-4-yl)azetidin-1-yl]-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-[3-(pyridin-4-yl)azetidin-1-yl]-5-(trifluoromethyl)pyridine
• Synonyms: 2-[3-(4-pyridinyl)-1-azetidinyl]-5-(trifluoromethyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2453105
• LogD (pH = 7.4): 2.6136868
• Log P: 2.6198132
• Molar Refractivity: 69.8678 cm^3
• Polarizability: 25.062735 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.64
• LOG S: -2.19
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3