2-(2,3-dimethoxyphenyl)-4-(trifluoromethyl)pyrimidine

• ChemBase ID: 348057
• Molecular Formular: C13H11F3N2O2
• Molecular Mass: 284.2338496
• Monoisotopic Mass: 284.07726226
• SMILES: c1(c2c(c(OC)ccc2)OC)nc(C(F)(F)F)ccn1
• Canonical SMILES: COc1cccc(c1OC)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C13H11F3N2O2/c1-19-9-5-3-4-8(11(9)20-2)12-17-7-6-10(18-12)13(14,15)16/h3-7H,1-2H3
• InChIKey: HZAZEDPXCXUIBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dimethoxyphenyl)-4-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 2-(2,3-dimethoxyphenyl)-4-(trifluoromethyl)pyrimidine
• Synonyms: 2-(2,3-dimethoxyphenyl)-4-(trifluoromethyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2713277
• LogD (pH = 7.4): 3.2713308
• Log P: 3.271331
• Molar Refractivity: 76.6615 cm^3
• Polarizability: 24.98571 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.69
• LOG S: -3.57
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 3