2-methoxy-2-methyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide

• ChemBase ID: 856068
• Molecular Formular: C12H15F3N2O2
• Molecular Mass: 276.2549096
• Monoisotopic Mass: 276.10856239
• SMILES: N(C(=O)C(OC)(C)C)C(C(F)(F)F)c1cnccc1
• Canonical SMILES: COC(C(=O)NC(C(F)(F)F)c1cccnc1)(C)C
• InChI: InChI=1S/C12H15F3N2O2/c1-11(2,19-3)10(18)17-9(12(13,14)15)8-5-4-6-16-7-8/h4-7,9H,1-3H3,(H,17,18)
• InChIKey: JTCNVIGVKQSZGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-2-methyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide
• IUPAC Traditional name: 2-methoxy-2-methyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide
• Synonyms: 2-methoxy-2-methyl-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.91303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4812138
• LogD (pH = 7.4): 1.5299647
• Log P: 1.5424603
• Molar Refractivity: 62.5992 cm^3
• Polarizability: 23.62473 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.07
• LOG S: -0.83
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5