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

• ChemBase ID: 264721
• Molecular Formular: C15H20F3N3O2
• Molecular Mass: 331.3334096
• Monoisotopic Mass: 331.15076156
• SMILES: N1(c2c(NC(=O)OCC(F)(F)F)cccc2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1ccccc1NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C15H20F3N3O2/c1-2-20-7-9-21(10-8-20)13-6-4-3-5-12(13)19-14(22)23-11-15(16,17)18/h3-6H,2,7-11H2,1H3,(H,19,22)
• InChIKey: DCYLAOLQPYVATP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18785444
• PubChem SID: 164320631
• PubChem CID: 52908160

CALCULATED PROPERTIES

• Acid pKa: 12.927387
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.72452366
• LogD (pH = 7.4): 2.4749897
• Log P: 3.0973148
• Molar Refractivity: 83.222 cm^3
• Polarizability: 30.04803 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.95

Product Information

• Purity: 95%