5-[3-(trifluoromethyl)phenoxy]-1-azabicyclo[3.2.1]octane

• ChemBase ID: 404493
• Molecular Formular: C14H16F3NO
• Molecular Mass: 271.2781496
• Monoisotopic Mass: 271.1183988
• SMILES: C(c1cc(OC23CN(CC2)CCC3)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)OC12CCCN(C2)CC1)(F)F
• InChI: InChI=1S/C14H16F3NO/c15-14(16,17)11-3-1-4-12(9-11)19-13-5-2-7-18(10-13)8-6-13/h1,3-4,9H,2,5-8,10H2
• InChIKey: GLNVURPAXBFSKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(trifluoromethyl)phenoxy]-1-azabicyclo[3.2.1]octane
• IUPAC Traditional name: 5-[3-(trifluoromethyl)phenoxy]-1-azabicyclo[3.2.1]octane
• Synonyms: 5-[3-(trifluoromethyl)phenoxy]-1-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.4217822
• LogD (pH = 7.4): 0.77032536
• Log P: 2.9898355
• Molar Refractivity: 66.5112 cm^3
• Polarizability: 25.016918 Å^3
• Polar Surface Area: 12.47 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: 3.54
• LOG S: -3.19
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2