2-(trifluoromethyl)-6-(2,3,4-trimethoxyphenyl)pyridine

• ChemBase ID: 692580
• Molecular Formular: C15H14F3NO3
• Molecular Mass: 313.2717696
• Monoisotopic Mass: 313.09257797
• SMILES: c1(c(c(c(cc1)OC)OC)OC)c1nc(C(F)(F)F)ccc1
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C15H14F3NO3/c1-20-11-8-7-9(13(21-2)14(11)22-3)10-5-4-6-12(19-10)15(16,17)18/h4-8H,1-3H3
• InChIKey: VXFMYXWBEWNCOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)-6-(2,3,4-trimethoxyphenyl)pyridine
• IUPAC Traditional name: 2-(trifluoromethyl)-6-(2,3,4-trimethoxyphenyl)pyridine
• Synonyms: 2-(trifluoromethyl)-6-(2,3,4-trimethoxyphenyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5793326
• LogD (pH = 7.4): 3.579334
• Log P: 3.579334
• Molar Refractivity: 73.6566 cm^3
• Polarizability: 28.982458 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.94
• LOG S: -4.0
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 5