2,2,2-trifluoroethyl N-(2-ethoxyphenyl)carbamate

• ChemBase ID: 281099
• Molecular Formular: C11H12F3NO3
• Molecular Mass: 263.2130896
• Monoisotopic Mass: 263.07692791
• SMILES: C(=O)(Nc1c(OCC)cccc1)OCC(F)(F)F
• Canonical SMILES: CCOc1ccccc1NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C11H12F3NO3/c1-2-17-9-6-4-3-5-8(9)15-10(16)18-7-11(12,13)14/h3-6H,2,7H2,1H3,(H,15,16)
• InChIKey: DVGZKHQUAFOZAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(2-ethoxyphenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(2-ethoxyphenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 2-ethoxyphenylcarbamate

Database IDs

• MDL Number: MFCD11099847
• PubChem SID: 180666630
• PubChem CID: 39871520

CALCULATED PROPERTIES

• Acid pKa: 12.25657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9844801
• LogD (pH = 7.4): 2.9844744
• Log P: 2.9844801
• Molar Refractivity: 59.2065 cm^3
• Polarizability: 21.58502 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.98

Product Information

• Purity: 95%