2,2,2-trichloro-N-(pyridin-3-yl)acetamide

• ChemBase ID: 250900
• Molecular Formular: C7H5Cl3N2O
• Molecular Mass: 239.4864
• Monoisotopic Mass: 237.94674583
• SMILES: C(C(=O)Nc1cnccc1)(Cl)(Cl)Cl
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)Nc1cccnc1
• InChI: InChI=1S/C7H5Cl3N2O/c8-7(9,10)6(13)12-5-2-1-3-11-4-5/h1-4H,(H,12,13)
• InChIKey: IAJBRNJSFKORJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-N-(pyridin-3-yl)acetamide
• IUPAC Traditional name: 2,2,2-trichloro-N-(pyridin-3-yl)acetamide
• Synonyms: 2,2,2-trichloro-N-pyridin-3-ylacetamide; 2,2,2-Trichloro-N-(pyridin-3-yl)acetaMide

Database IDs

• CAS Number: 82202-41-3
• MDL Number: MFCD00030921
• PubChem SID: 164306810
• PubChem CID: 3447703

CALCULATED PROPERTIES

• Acid pKa: 11.142046
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.718204
• LogD (pH = 7.4): 1.7452375
• Log P: 1.7456722
• Molar Refractivity: 54.2787 cm^3
• Polarizability: 20.049065 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.921

Product Information

• Purity: 95%; 97%