2-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase ID: 811886
• Molecular Formular: C11H13F3N2
• Molecular Mass: 230.2295296
• Monoisotopic Mass: 230.10308309
• SMILES: C1(CNCCN1)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)C1CNCCN1)(F)F
• InChI: InChI=1S/C11H13F3N2/c12-11(13,14)9-3-1-2-8(6-9)10-7-15-4-5-16-10/h1-3,6,10,15-16H,4-5,7H2
• InChIKey: YFYVJMADMDQPCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC Traditional name: 2-[3-(trifluoromethyl)phenyl]piperazine
• Synonyms: 2-(3-TRIFLUOROMETHYL-PHENYL)-PIPERAZINE

Database IDs

• CAS Number: 74418-16-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1424708
• LogD (pH = 7.4): 0.37343538
• Log P: 1.9332819
• Molar Refractivity: 55.7053 cm^3
• Polarizability: 21.048195 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%