2-chloro-1-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 42554
• Molecular Formular: C12H12Cl2F3N3O
• Molecular Mass: 342.1443896
• Monoisotopic Mass: 341.03095204
• SMILES: c1(ncc(cc1Cl)C(F)(F)F)N1CCN(C(=O)CCl)CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H12Cl2F3N3O/c13-6-10(21)19-1-3-20(4-2-19)11-9(14)5-8(7-18-11)12(15,16)17/h5,7H,1-4,6H2
• InChIKey: KLIHROVAEIKGPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-chloro-1-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}ethanone
• Synonyms: 2-Chloro-1-{4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazino}-1-ethanone; 1-Chloroacetyl-4-[3-chloro-5-(trifluoromethyl)pyrid-2-yl)piperazine 97%; 2-chloro-1-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one

Database IDs

• CAS Number: 260553-15-9
• MDL Number: MFCD00172868
• PubChem SID: 162047317
• PubChem CID: 735808

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5469482
• LogD (pH = 7.4): 2.5512702
• Log P: 2.5513256
• Molar Refractivity: 74.4962 cm^3
• Polarizability: 27.281801 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-87°C; 85 - 87 °C; 85-87°C
• Hydrophobicity(logP): 1.566

Safety Information

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

Product Information

• Purity: >95%; 95%