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

• ChemBase ID: 42551
• Molecular Formular: C14H17ClF3N3O2
• Molecular Mass: 351.7518896
• Monoisotopic Mass: 351.09613914
• SMILES: c1(ncc(cc1Cl)C(F)(F)F)N1CCN(CC(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)CN1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C14H17ClF3N3O2/c1-2-23-12(22)9-20-3-5-21(6-4-20)13-11(15)7-10(8-19-13)14(16,17)18/h7-8H,2-6,9H2,1H3
• InChIKey: SEMIHKPHPHQBRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}acetate
• IUPAC Traditional name: ethyl 2-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}acetate
• Synonyms: Ethyl 2-{4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazino}acetate; Ethyl 2-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}acetate 97%

Database IDs

• MDL Number: MFCD00141695
• PubChem SID: 162047314
• PubChem CID: 1500236

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.726369
• LogD (pH = 7.4): 2.767227
• Log P: 2.767773
• Molar Refractivity: 81.0741 cm^3
• Polarizability: 30.05575 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72 °C; 70-72°C

Safety Information

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

Product Information

• Purity: >95%