ethyl N-[2-(trifluoromethoxy)phenyl]carbamate

• ChemBase ID: 96512
• Molecular Formular: C10H10F3NO3
• Molecular Mass: 249.1865096
• Monoisotopic Mass: 249.06127785
• SMILES: N(c1c(cccc1)OC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)Nc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C10H10F3NO3/c1-2-16-9(15)14-7-5-3-4-6-8(7)17-10(11,12)13/h3-6H,2H2,1H3,(H,14,15)
• InChIKey: JRLAMFITEFEBRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-[2-(trifluoromethoxy)phenyl]carbamate
• IUPAC Traditional name: ethyl N-[2-(trifluoromethoxy)phenyl]carbamate
• Synonyms: ethyl N-[2-(trifluoromethoxy)phenyl]carbamate

Database IDs

• MDL Number: MFCD00277677
• PubChem SID: 162083161
• PubChem CID: 2781632

CALCULATED PROPERTIES

• Acid pKa: 12.155867
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6181667
• LogD (pH = 7.4): 3.6181595
• Log P: 3.618167
• Molar Refractivity: 50.3635 cm^3
• Polarizability: 19.797329 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true