2,2,2-trifluoro-N-{2-[2-(pyridin-3-yl)acetamido]ethyl}acetamide

• ChemBase ID: 764532
• Molecular Formular: C11H12F3N3O2
• Molecular Mass: 275.2270896
• Monoisotopic Mass: 275.0881613
• SMILES: C(C(=O)NCCNC(=O)Cc1cnccc1)(F)(F)F
• Canonical SMILES: O=C(Cc1cccnc1)NCCNC(=O)C(F)(F)F
• InChI: InChI=1S/C11H12F3N3O2/c12-11(13,14)10(19)17-5-4-16-9(18)6-8-2-1-3-15-7-8/h1-3,7H,4-6H2,(H,16,18)(H,17,19)
• InChIKey: CEWULKSVSXPCMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-{2-[2-(pyridin-3-yl)acetamido]ethyl}acetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-{2-[2-(pyridin-3-yl)acetamido]ethyl}acetamide
• Synonyms: 2,2,2-trifluoro-N-{2-[(pyridin-3-ylacetyl)amino]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.037502
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.25889906
• LogD (pH = 7.4): -0.877282
• Log P: -0.30971596
• Molar Refractivity: 60.3314 cm^3
• Polarizability: 22.416363 Å^3
• Polar Surface Area: 71.09 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: -0.71
• LOG S: -0.61
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 5