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

• ChemBase ID: 96573
• Molecular Formular: C12H13ClF3N3O
• Molecular Mass: 307.6993296
• Monoisotopic Mass: 307.06992439
• SMILES: N1(c2ncccc2C(F)(F)F)CCN(CC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C12H13ClF3N3O/c13-8-10(20)18-4-6-19(7-5-18)11-9(12(14,15)16)2-1-3-17-11/h1-3H,4-8H2
• InChIKey: VJWFPTMUUFXFOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01571119
• PubChem SID: 162083222
• PubChem CID: 2781738

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6734823
• LogD (pH = 7.4): 1.9423628
• Log P: 1.947281
• Molar Refractivity: 69.6914 cm^3
• Polarizability: 25.27012 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant