4-(2-fluoro-3-methoxyphenyl)-5,6-dimethyl-2-(trifluoromethyl)pyrimidine

• ChemBase ID: 444568
• Molecular Formular: C14H12F4N2O
• Molecular Mass: 300.2514928
• Monoisotopic Mass: 300.08857589
• SMILES: c1(nc(nc(c1C)C)C(F)(F)F)c1c(c(OC)ccc1)F
• Canonical SMILES: COc1cccc(c1F)c1nc(nc(c1C)C)C(F)(F)F
• InChI: InChI=1S/C14H12F4N2O/c1-7-8(2)19-13(14(16,17)18)20-12(7)9-5-4-6-10(21-3)11(9)15/h4-6H,1-3H3
• InChIKey: AJYVKVKUNGTRQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluoro-3-methoxyphenyl)-5,6-dimethyl-2-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-(2-fluoro-3-methoxyphenyl)-5,6-dimethyl-2-(trifluoromethyl)pyrimidine
• Synonyms: 4-(2-fluoro-3-methoxyphenyl)-5,6-dimethyl-2-(trifluoromethyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3149204
• LogD (pH = 7.4): 4.3149204
• Log P: 4.3149204
• Molar Refractivity: 69.4334 cm^3
• Polarizability: 26.338943 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.61
• LOG S: -4.47
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2