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

• ChemBase ID: 117810
• Molecular Formular: C12H13ClF3N3O
• Molecular Mass: 307.6993296
• Monoisotopic Mass: 307.06992439
• SMILES: C(c1cnc(N2CCN(C(=O)CCl)CC2)cc1)(F)(F)F
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C12H13ClF3N3O/c13-7-11(20)19-5-3-18(4-6-19)10-2-1-9(8-17-10)12(14,15)16/h1-2,8H,3-7H2
• InChIKey: IRLYSGNEYKGGLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-chloro-1-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}ethanone
• Synonyms: 1-(chloroacetyl)-4-[5-(trifluoromethyl)pyridin-2-yl]piperazine

Database IDs

• MDL Number: MFCD16653302
• PubChem SID: 162099073
• PubChem CID: 49657905

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7627286
• LogD (pH = 7.4): 1.9443444
• Log P: 1.947281
• Molar Refractivity: 69.6914 cm^3
• Polarizability: 25.269417 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.45376

Product Information

• Purity: 95+%