1,1,1-trifluoro-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propan-2-ol

• ChemBase ID: 42392
• Molecular Formular: C14H16F6N2O
• Molecular Mass: 342.2800592
• Monoisotopic Mass: 342.11668246
• SMILES: N1(c2cc(ccc2)C(F)(F)F)CCN(CC(O)C(F)(F)F)CC1
• Canonical SMILES: OC(C(F)(F)F)CN1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H16F6N2O/c15-13(16,17)10-2-1-3-11(8-10)22-6-4-21(5-7-22)9-12(23)14(18,19)20/h1-3,8,12,23H,4-7,9H2
• InChIKey: UZYQLANPMKWQOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 453557-82-9
• MDL Number: MFCD01871732
• PubChem SID: 162047155
• PubChem CID: 2783076

CALCULATED PROPERTIES

• Acid pKa: 11.05315
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9165684
• LogD (pH = 7.4): 3.0533485
• Log P: 3.131019
• Molar Refractivity: 73.923 cm^3
• Polarizability: 26.495209 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 71 °C; 68-71°C

Safety Information

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

Product Information

• Purity: >95%