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

• ChemBase ID: 100992
• Molecular Formular: C12H15ClF3N3O
• Molecular Mass: 309.7152096
• Monoisotopic Mass: 309.08557446
• SMILES: c1(c(ncc(c1)Cl)N1CCN(CC1)CCO)C(F)(F)F
• Canonical SMILES: OCCN1CCN(CC1)c1ncc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C12H15ClF3N3O/c13-9-7-10(12(14,15)16)11(17-8-9)19-3-1-18(2-4-19)5-6-20/h7-8,20H,1-6H2
• InChIKey: NYMGNJNWMTZCFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 215434-39-2
• MDL Number: MFCD00203911
• PubChem SID: 162087472
• PubChem CID: 2795584

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.54318357
• LogD (pH = 7.4): 1.9378395
• Log P: 2.0969856
• Molar Refractivity: 71.7641 cm^3
• Polarizability: 26.18791 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%