2-(cyclopropylamino)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]acetamide

• ChemBase ID: 596035
• Molecular Formular: C12H14F3N3O
• Molecular Mass: 273.2542696
• Monoisotopic Mass: 273.10889674
• SMILES: C(C(F)(F)F)(NC(=O)CNC1CC1)c1ncccc1
• Canonical SMILES: O=C(NC(C(F)(F)F)c1ccccn1)CNC1CC1
• InChI: InChI=1S/C12H14F3N3O/c13-12(14,15)11(9-3-1-2-6-16-9)18-10(19)7-17-8-4-5-8/h1-3,6,8,11,17H,4-5,7H2,(H,18,19)
• InChIKey: YMWZWTLEGWJSIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylamino)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(cyclopropylamino)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]acetamide
• Synonyms: N~2~-cyclopropyl-N~1~-(2,2,2-trifluoro-1-pyridin-2-ylethyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.218056
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9041903
• LogD (pH = 7.4): -0.2582189
• Log P: 0.43559965
• Molar Refractivity: 61.837 cm^3
• Polarizability: 23.681643 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.22
• LOG S: -1.39
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6