2-methyl-5-(trifluoromethyl)piperazine

• ChemBase ID: 66156
• Molecular Formular: C6H11F3N2
• Molecular Mass: 168.1601496
• Monoisotopic Mass: 168.08743302
• SMILES: N1C(CNC(C1)C(F)(F)F)C
• Canonical SMILES: CC1NCC(NC1)C(F)(F)F
• InChI: InChI=1S/C6H11F3N2/c1-4-2-11-5(3-10-4)6(7,8)9/h4-5,10-11H,2-3H2,1H3
• InChIKey: XXGGQLZIMGIVTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(trifluoromethyl)piperazine
• IUPAC Traditional name: 2-methyl-5-(trifluoromethyl)piperazine
• Synonyms: 2-Methyl-5-(trifluoromethyl)piperazine (mixture of cis and trans isomers)

Database IDs

• MDL Number: MFCD12546944
• PubChem SID: 162031895
• PubChem CID: 45790700

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8862766
• LogD (pH = 7.4): -0.15707295
• Log P: 0.7026315
• Molar Refractivity: 34.9879 cm^3
• Polarizability: 13.508926 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%