2,2,2-trifluoroethyl N-[3-(2-oxoimidazolidin-1-yl)phenyl]carbamate

• ChemBase ID: 263488
• Molecular Formular: C12H12F3N3O3
• Molecular Mass: 303.2371896
• Monoisotopic Mass: 303.08307592
• SMILES: N1(C(=O)NCC1)c1cc(NC(=O)OCC(F)(F)F)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCNC1=O)OCC(F)(F)F
• InChI: InChI=1S/C12H12F3N3O3/c13-12(14,15)7-21-11(20)17-8-2-1-3-9(6-8)18-5-4-16-10(18)19/h1-3,6H,4-5,7H2,(H,16,19)(H,17,20)
• InChIKey: JQVWSDTWWNTTCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[3-(2-oxoimidazolidin-1-yl)phenyl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[3-(2-oxoimidazolidin-1-yl)phenyl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[3-(2-oxoimidazolidin-1-yl)phenyl]carbamate

Database IDs

• MDL Number: MFCD16622019
• PubChem SID: 164319398
• PubChem CID: 47002163

CALCULATED PROPERTIES

• Acid pKa: 12.888783
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6057255
• LogD (pH = 7.4): 1.6057242
• Log P: 1.6057255
• Molar Refractivity: 67.578 cm^3
• Polarizability: 24.457634 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.945

Product Information

• Purity: 95%