2-[2-fluoro-3-(trifluoromethyl)phenyl]-N,6-dimethylpyrimidin-4-amine

• ChemBase ID: 747179
• Molecular Formular: C13H11F4N3
• Molecular Mass: 285.2401528
• Monoisotopic Mass: 285.08891025
• SMILES: c1(c2c(c(C(F)(F)F)ccc2)F)nc(cc(n1)C)NC
• Canonical SMILES: CNc1cc(C)nc(n1)c1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C13H11F4N3/c1-7-6-10(18-2)20-12(19-7)8-4-3-5-9(11(8)14)13(15,16)17/h3-6H,1-2H3,(H,18,19,20)
• InChIKey: OENLLQIJAJUYSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-fluoro-3-(trifluoromethyl)phenyl]-N,6-dimethylpyrimidin-4-amine
• IUPAC Traditional name: 2-[2-fluoro-3-(trifluoromethyl)phenyl]-N,6-dimethylpyrimidin-4-amine
• Synonyms: 2-[2-fluoro-3-(trifluoromethyl)phenyl]-N,6-dimethylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5836413
• LogD (pH = 7.4): 3.8034012
• Log P: 3.8070724
• Molar Refractivity: 79.4223 cm^3
• Polarizability: 24.39577 Å^3
• Polar Surface Area: 37.81 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 1
• Log P: 2.86
• LOG S: -3.72
• Polar Surface Area: 37.81 Å^2