ethyl N-{1,1,1,3,3,3-hexafluoro-2-[(2-methoxyethyl)amino]propan-2-yl}carbamate

• ChemBase ID: 96261
• Molecular Formular: C9H14F6N2O3
• Molecular Mass: 312.2094792
• Monoisotopic Mass: 312.09086164
• SMILES: N(C(C(F)(F)F)(C(F)(F)F)NCCOC)C(=O)OCC
• Canonical SMILES: COCCNC(C(F)(F)F)(C(F)(F)F)NC(=O)OCC
• InChI: InChI=1S/C9H14F6N2O3/c1-3-20-6(18)17-7(8(10,11)12,9(13,14)15)16-4-5-19-2/h16H,3-5H2,1-2H3,(H,17,18)
• InChIKey: IGBXMILYQVKMDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-{1,1,1,3,3,3-hexafluoro-2-[(2-methoxyethyl)amino]propan-2-yl}carbamate
• IUPAC Traditional name: ethyl N-{1,1,1,3,3,3-hexafluoro-2-[(2-methoxyethyl)amino]propan-2-yl}carbamate
• Synonyms: ethyl N-[2,2,2-trifluoro-1-[(2-methoxyethyl)amino]-1-(trifluoromethyl)ethyl]carbamate

Database IDs

• MDL Number: MFCD00566216
• PubChem SID: 162082910
• PubChem CID: 2781224

CALCULATED PROPERTIES

• Acid pKa: 7.552664
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2250938
• LogD (pH = 7.4): 2.030634
• Log P: 2.2284853
• Molar Refractivity: 55.2481 cm^3
• Polarizability: 20.924257 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true