1-[3,5-bis(trifluoromethyl)phenyl]piperazine

• ChemBase ID: 813489
• Molecular Formular: C12H12F6N2
• Molecular Mass: 298.2274992
• Monoisotopic Mass: 298.09046771
• SMILES: C1CNCCN1c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(c1cc(cc(c1)C(F)(F)F)N1CCNCC1)(F)F
• InChI: InChI=1S/C12H12F6N2/c13-11(14,15)8-5-9(12(16,17)18)7-10(6-8)20-3-1-19-2-4-20/h5-7,19H,1-4H2
• InChIKey: KBJABLNQZCSKGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-bis(trifluoromethyl)phenyl]piperazine
• IUPAC Traditional name: 1-[3,5-bis(trifluoromethyl)phenyl]piperazine
• Synonyms: 1-(3,5-BISTRIFLUOROMETHYLPHENYL)PIPERAZINE

Database IDs

• CAS Number: 16172-96-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.30654994
• LogD (pH = 7.4): 1.8370292
• Log P: 3.3010583
• Molar Refractivity: 63.1894 cm^3
• Polarizability: 22.192394 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%