2,2,2-trifluoroethyl 4-methylpiperazine-1-carboxylate

• ChemBase ID: 252166
• Molecular Formular: C8H13F3N2O2
• Molecular Mass: 226.1962296
• Monoisotopic Mass: 226.09291233
• SMILES: C(=O)(N1CCN(CC1)C)OCC(F)(F)F
• Canonical SMILES: CN1CCN(CC1)C(=O)OCC(F)(F)F
• InChI: InChI=1S/C8H13F3N2O2/c1-12-2-4-13(5-3-12)7(14)15-6-8(9,10)11/h2-6H2,1H3
• InChIKey: KJBZJNMUCIMURY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl 4-methylpiperazine-1-carboxylate
• IUPAC Traditional name: 2,2,2-trifluoroethyl 4-methylpiperazine-1-carboxylate
• Synonyms: 2,2,2-trifluoroethyl 4-methylpiperazine-1-carboxylate

Database IDs

• MDL Number: MFCD08246130
• PubChem SID: 164308076
• PubChem CID: 9207799

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.56301963
• LogD (pH = 7.4): 0.7222574
• Log P: 0.8385708
• Molar Refractivity: 47.3831 cm^3
• Polarizability: 17.746363 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.191

Product Information

• Purity: 95%