tert-butyl 3-methyl-5-(trifluoromethyl)piperazine-1-carboxylate

• ChemBase ID: 814337
• Molecular Formular: C11H19F3N2O2
• Molecular Mass: 268.2759696
• Monoisotopic Mass: 268.13986252
• SMILES: C1C(NC(CN1C(=O)OC(C)(C)C)C(F)(F)F)C
• Canonical SMILES: CC1CN(CC(N1)C(F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19F3N2O2/c1-7-5-16(9(17)18-10(2,3)4)6-8(15-7)11(12,13)14/h7-8,15H,5-6H2,1-4H3
• InChIKey: MZXZFSLOBSIRND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-methyl-5-(trifluoromethyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-methyl-5-(trifluoromethyl)piperazine-1-carboxylate
• Synonyms: tert-butyl 3-methyl-5-(trifluoromethyl)piperazine-1-carboxylate

Database IDs

• CAS Number: 1196146-28-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9846517
• LogD (pH = 7.4): 1.9858098
• Log P: 1.9858246
• Molar Refractivity: 59.983 cm^3
• Polarizability: 23.115927 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%