2,2,2-trifluoroethyl N-(3-ethylphenyl)carbamate

• ChemBase ID: 281149
• Molecular Formular: C11H12F3NO2
• Molecular Mass: 247.2136896
• Monoisotopic Mass: 247.08201329
• SMILES: C(COC(=O)Nc1cc(ccc1)CC)(F)(F)F
• Canonical SMILES: CCc1cccc(c1)NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C11H12F3NO2/c1-2-8-4-3-5-9(6-8)15-10(16)17-7-11(12,13)14/h3-6H,2,7H2,1H3,(H,15,16)
• InChIKey: GEWWIICQBNNBIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(3-ethylphenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(3-ethylphenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 3-ethylphenylcarbamate

Database IDs

• MDL Number: MFCD11099859
• PubChem SID: 180666680
• PubChem CID: 39871543

CALCULATED PROPERTIES

• Acid pKa: 13.017882
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7433336
• LogD (pH = 7.4): 3.7433326
• Log P: 3.7433336
• Molar Refractivity: 57.6369 cm^3
• Polarizability: 20.746231 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.432

Product Information

• Purity: 95%