2-chloro-N-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]acetamide

• ChemBase ID: 95426
• Molecular Formular: C8H5Cl2F3N2O
• Molecular Mass: 273.0393096
• Monoisotopic Mass: 271.97310281
• SMILES: N(c1c(cc(cn1)C(F)(F)F)Cl)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H5Cl2F3N2O/c9-2-6(16)15-7-5(10)1-4(3-14-7)8(11,12)13/h1,3H,2H2,(H,14,15,16)
• InChIKey: RZONLVHKPUSMDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]acetamide
• Synonyms: N1-[3-chloro-5-(trifluoromethyl)-2-pyridyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD00172559
• PubChem SID: 162082075
• PubChem CID: 736388

CALCULATED PROPERTIES

• Acid pKa: 11.343897
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.606951
• LogD (pH = 7.4): 2.606931
• Log P: 2.6069782
• Molar Refractivity: 54.6093 cm^3
• Polarizability: 19.658415 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true