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

• ChemBase ID: 22082
• Molecular Formular: C12H16F3N3O
• Molecular Mass: 275.2701496
• Monoisotopic Mass: 275.12454681
• SMILES: c1(cnc(cc1)N1CCN(CC1)CCO)C(F)(F)F
• Canonical SMILES: OCCN1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C12H16F3N3O/c13-12(14,15)10-1-2-11(16-9-10)18-5-3-17(4-6-18)7-8-19/h1-2,9,19H,3-8H2
• InChIKey: AWMALSJZVLRFNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}ethanol
• Synonyms: 2-[4-[5-(Trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethanol; 1-(2-Hydroxyethyl)-4-[5-(trifluoromethyl)pyridin-2-yl]piperazine; 2-[4-[5-(Trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethanol

Database IDs

• MDL Number: MFCD00203918
• PubChem SID: 160985389
• PubChem CID: 18526445

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.31735212
• LogD (pH = 7.4): 1.2389197
• Log P: 1.4929408
• Molar Refractivity: 66.9593 cm^3
• Polarizability: 24.203522 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-73°C

Safety Information

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