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

• ChemBase ID: 252686
• Molecular Formular: C8H6ClF3N2O
• Molecular Mass: 238.5942496
• Monoisotopic Mass: 238.01207516
• SMILES: C(c1cc(c(nc1)CC(=O)N)Cl)(F)(F)F
• Canonical SMILES: NC(=O)Cc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H6ClF3N2O/c9-5-1-4(8(10,11)12)3-14-6(5)2-7(13)15/h1,3H,2H2,(H2,13,15)
• InChIKey: KUYHPTSOTBSQCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01814799
• PubChem SID: 164308596
• PubChem CID: 3756200

CALCULATED PROPERTIES

• Acid pKa: 12.496414
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4540803
• LogD (pH = 7.4): 1.4541252
• Log P: 1.4541225
• Molar Refractivity: 47.4374 cm^3
• Polarizability: 17.683737 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 0.729

Product Information

• Purity: 95%