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

• ChemBase ID: 48391
• Molecular Formular: C12H15ClF3N3O
• Molecular Mass: 309.7152096
• Monoisotopic Mass: 309.08557446
• SMILES: c1(ncc(C(F)(F)F)cc1Cl)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H15ClF3N3O/c13-10-7-9(12(14,15)16)8-17-11(10)19-3-1-18(2-4-19)5-6-20/h7-8,20H,1-6H2
• InChIKey: MGPYHYSPNJVXMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}ethanol
• Synonyms: 2-{4-[3-chloro-5-(trifluoromethyl)-2-pyridyl]piperazino}ethan-1-ol; 2-{4-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl}-1-ethanol

Database IDs

• CAS Number: 215434-40-5
• MDL Number: MFCD00203913
• PubChem SID: 162053154
• PubChem CID: 693805

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.134056
• LogD (pH = 7.4): 2.0543306
• Log P: 2.0969856
• Molar Refractivity: 71.7641 cm^3
• Polarizability: 26.202251 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%