2-{2-[4-(trifluoromethyl)phenyl]ethyl}piperazine

• ChemBase ID: 43435
• Molecular Formular: C13H17F3N2
• Molecular Mass: 258.2826896
• Monoisotopic Mass: 258.13438321
• SMILES: c1cc(ccc1C(F)(F)F)CCC1CNCCN1
• Canonical SMILES: FC(c1ccc(cc1)CCC1NCCNC1)(F)F
• InChI: InChI=1S/C13H17F3N2/c14-13(15,16)11-4-1-10(2-5-11)3-6-12-9-17-7-8-18-12/h1-2,4-5,12,17-18H,3,6-9H2
• InChIKey: DSNYICFGQXUGCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(trifluoromethyl)phenyl]ethyl}piperazine
• IUPAC Traditional name: 2-{2-[4-(trifluoromethyl)phenyl]ethyl}piperazine
• Synonyms: 2-[4-(Trifluoromethyl)phenethyl]piperazine

Database IDs

• MDL Number: MFCD11100209
• PubChem SID: 162048198
• PubChem CID: 21093651

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7014758
• LogD (pH = 7.4): 0.5280409
• Log P: 2.6665118
• Molar Refractivity: 65.0613 cm^3
• Polarizability: 24.620218 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139 °C; 137-139°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%