2,2,2-trifluoroethyl N-[2-(4-methylpiperazin-1-yl)phenyl]carbamate hydrochloride

• ChemBase ID: 283137
• Molecular Formular: C14H19ClF3N3O2
• Molecular Mass: 353.7677696
• Monoisotopic Mass: 353.1117892
• SMILES: N1(c2c(NC(=O)OCC(F)(F)F)cccc2)CCN(CC1)C.Cl
• Canonical SMILES: CN1CCN(CC1)c1ccccc1NC(=O)OCC(F)(F)F.Cl
• InChI: InChI=1S/C14H18F3N3O2.ClH/c1-19-6-8-20(9-7-19)12-5-3-2-4-11(12)18-13(21)22-10-14(15,16)17;/h2-5H,6-10H2,1H3,(H,18,21);1H
• InChIKey: UJYLGRPQTVWIQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[2-(4-methylpiperazin-1-yl)phenyl]carbamate hydrochloride
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[2-(4-methylpiperazin-1-yl)phenyl]carbamate hydrochloride
• Synonyms: 2,2,2-trifluoroethyl N-[2-(4-methylpiperazin-1-yl)phenyl]carbamate hydrochloride

Database IDs

• MDL Number: MFCD20441748
• PubChem SID: 180668668
• PubChem CID: 54595631

CALCULATED PROPERTIES

• Acid pKa: 12.927386
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6122513
• LogD (pH = 7.4): 2.300925
• Log P: 2.740507
• Molar Refractivity: 78.4734 cm^3
• Polarizability: 28.236353 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.421

Product Information

• Purity: 95%