ethyl N-[3-(trifluoromethyl)phenyl]carbamate

• ChemBase ID: 98746
• Molecular Formular: C10H10F3NO2
• Molecular Mass: 233.1871096
• Monoisotopic Mass: 233.06636323
• SMILES: N(c1cccc(c1)C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H10F3NO2/c1-2-16-9(15)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,2H2,1H3,(H,14,15)
• InChIKey: PMUYMIHQAGLXJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-[3-(trifluoromethyl)phenyl]carbamate
• IUPAC Traditional name: ethyl N-[3-(trifluoromethyl)phenyl]carbamate
• Synonyms: Ethyl 3-(trifluoromethyl)carbanilate

Database IDs

• CAS Number: 2534-93-0
• MDL Number: MFCD00018026
• PubChem SID: 162085118
• PubChem CID: 137556

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.93591
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0649037
• LogD (pH = 7.4): 3.0649025
• Log P: 3.0649037
• Molar Refractivity: 53.2669 cm^3
• Polarizability: 19.003782 Å^3
• Polar Surface Area: 38.33 Å^2

PROPERTIES

Safety Information

• Storage Warning: Irritant