2,2,2-trifluoroethyl N-(2,3,4-trifluorophenyl)carbamate

• ChemBase ID: 281070
• Molecular Formular: C9H5F6NO2
• Molecular Mass: 273.1319192
• Monoisotopic Mass: 273.02244773
• SMILES: c1(c(c(ccc1NC(=O)OCC(F)(F)F)F)F)F
• Canonical SMILES: O=C(Nc1ccc(c(c1F)F)F)OCC(F)(F)F
• InChI: InChI=1S/C9H5F6NO2/c10-4-1-2-5(7(12)6(4)11)16-8(17)18-3-9(13,14)15/h1-2H,3H2,(H,16,17)
• InChIKey: IRELMEOWQOTGBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(2,3,4-trifluorophenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(2,3,4-trifluorophenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 2,3,4-trifluorophenylcarbamate

Database IDs

• MDL Number: MFCD11099813
• PubChem SID: 180666601
• PubChem CID: 39871456

CALCULATED PROPERTIES

• Acid pKa: 11.894698
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2134492
• LogD (pH = 7.4): 3.2134361
• Log P: 3.2134495
• Molar Refractivity: 48.6439 cm^3
• Polarizability: 17.09853 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.552

Product Information

• Purity: 95%