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

• ChemBase ID: 247041
• Molecular Formular: C13H17F3N2O
• Molecular Mass: 274.2820896
• Monoisotopic Mass: 274.12929783
• SMILES: c1(C(F)(F)F)c(N2CCN(CC2)CCO)cccc1
• Canonical SMILES: OCCN1CCN(CC1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C13H17F3N2O/c14-13(15,16)11-3-1-2-4-12(11)18-7-5-17(6-8-18)9-10-19/h1-4,19H,5-10H2
• InChIKey: UTZYRHHQVYNDFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(trifluoromethyl)phenyl]piperazin-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[2-(trifluoromethyl)phenyl]piperazin-1-yl}ethanol
• Synonyms: 2-{4-[2-(trifluoromethyl)phenyl]piperazin-1-yl}ethan-1-ol

Database IDs

• MDL Number: MFCD17054952
• PubChem SID: 164302951
• PubChem CID: 62312607

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13667947
• LogD (pH = 7.4): 1.7689817
• Log P: 2.1161556
• Molar Refractivity: 68.8027 cm^3
• Polarizability: 25.020994 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.766

Product Information

• Purity: 95%