2-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]aniline

• ChemBase ID: 848659
• Molecular Formular: C13H12F3N3
• Molecular Mass: 267.2496896
• Monoisotopic Mass: 267.09833206
• SMILES: c1(nc(nc(c1C)C)C(F)(F)F)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1c1nc(nc(c1C)C)C(F)(F)F
• InChI: InChI=1S/C13H12F3N3/c1-7-8(2)18-12(13(14,15)16)19-11(7)9-5-3-4-6-10(9)17/h3-6H,17H2,1-2H3
• InChIKey: CGZGIGJVHQDWQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]aniline
• IUPAC Traditional name: 2-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]aniline
• Synonyms: 2-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]aniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5823278
• LogD (pH = 7.4): 3.5833085
• Log P: 3.583321
• Molar Refractivity: 67.4542 cm^3
• Polarizability: 25.149488 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.4
• LOG S: -3.2
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1