2-chloro-N-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)acetamide

• ChemBase ID: 42335
• Molecular Formular: C10H10Cl2F3N3O
• Molecular Mass: 316.1071096
• Monoisotopic Mass: 315.01530198
• SMILES: c1(cc(c(nc1)NCCNC(=O)CCl)Cl)C(F)(F)F
• Canonical SMILES: ClCC(=O)NCCNc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C10H10Cl2F3N3O/c11-4-8(19)16-1-2-17-9-7(12)3-6(5-18-9)10(13,14)15/h3,5H,1-2,4H2,(H,16,19)(H,17,18)
• InChIKey: PXOKQWFQXCEYDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)acetamide
• Synonyms: 2-Chloro-N-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)acetamide; 2-[2-(Chloroacetylamino)ethyl]-3-chloro-5-(trifluoromethyl)pyridine; 2-Chloro-N-(2-([3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino)ethylacetamide

Database IDs

• MDL Number: MFCD00126811
• PubChem SID: 162047098
• PubChem CID: 2773479

CALCULATED PROPERTIES

• Acid pKa: 10.577195
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8570043
• LogD (pH = 7.4): 1.8635653
• Log P: 1.8639088
• Molar Refractivity: 67.3337 cm^3
• Polarizability: 24.388107 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107 °C; 105-107°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%