2,2,2-trifluoroethyl N-ethylcarbamate

• ChemBase ID: 260015
• Molecular Formular: C5H8F3NO2
• Molecular Mass: 171.1177296
• Monoisotopic Mass: 171.05071316
• SMILES: C(COC(=O)NCC)(F)(F)F
• Canonical SMILES: CCNC(=O)OCC(F)(F)F
• InChI: InChI=1S/C5H8F3NO2/c1-2-9-4(10)11-3-5(6,7)8/h2-3H2,1H3,(H,9,10)
• InChIKey: UCQSNLPSNYTOCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-ethylcarbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-ethylcarbamate
• Synonyms: 2,2,2-trifluoroethyl N-ethylcarbamate

Database IDs

• MDL Number: MFCD12197350
• PubChem SID: 164315925
• PubChem CID: 45791478

CALCULATED PROPERTIES

• Acid pKa: 12.330485
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.124583
• LogD (pH = 7.4): 1.1245786
• Log P: 1.124583
• Molar Refractivity: 31.1849 cm^3
• Polarizability: 11.6269245 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27 - 29°C
• Hydrophobicity(logP): 1.659

Product Information

• Purity: 95%