ethyl {[3-(trifluoromethyl)phenyl]carbamoyl}formate

• ChemBase ID: 95667
• Molecular Formular: C11H10F3NO3
• Molecular Mass: 261.1972096
• Monoisotopic Mass: 261.06127785
• SMILES: N(c1cccc(c1)C(F)(F)F)C(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H10F3NO3/c1-2-18-10(17)9(16)15-8-5-3-4-7(6-8)11(12,13)14/h3-6H,2H2,1H3,(H,15,16)
• InChIKey: UKPJCBWVGQNZSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl {[3-(trifluoromethyl)phenyl]carbamoyl}formate
• IUPAC Traditional name: ethyl {[3-(trifluoromethyl)phenyl]carbamoyl}formate
• Synonyms: ethyl 2-oxo-2-[3-(trifluoromethyl)anilino]acetate

Database IDs

• MDL Number: MFCD00111794
• PubChem SID: 162082316
• PubChem CID: 1805242

CALCULATED PROPERTIES

• Polarizability: 20.996904 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.623125
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.784431
• LogD (pH = 7.4): 2.7841873
• Log P: 2.784434
• Molar Refractivity: 58.2073 cm^3