1,1,1-trifluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol

• ChemBase ID: 42390
• Molecular Formular: C13H16F4N2O
• Molecular Mass: 292.2725528
• Monoisotopic Mass: 292.11987602
• SMILES: N1(c2c(F)cccc2)CCN(CC(O)C(F)(F)F)CC1
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)CC(C(F)(F)F)O
• InChI: InChI=1S/C13H16F4N2O/c14-10-3-1-2-4-11(10)19-7-5-18(6-8-19)9-12(20)13(15,16)17/h1-4,12,20H,5-9H2
• InChIKey: LJQZWCCEVGDMDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
• IUPAC Traditional name: 1,1,1-trifluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
• Synonyms: 1,1,1-Trifluoro-3-[4-(2-fluorophenyl)piperazino]-2-propanol; 1,1,1-Trifluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol

Database IDs

• MDL Number: MFCD01871727
• PubChem SID: 162047153
• PubChem CID: 2783074

CALCULATED PROPERTIES

• Acid pKa: 11.052885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.544234
• LogD (pH = 7.4): 2.3634014
• Log P: 2.3958726
• Molar Refractivity: 68.1657 cm^3
• Polarizability: 24.86528 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 95 °C; 92-95°C

Safety Information

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

Product Information

• Purity: >95%