2,2,2-trifluoroethyl N-(4-methyl-3-nitrophenyl)carbamate

• ChemBase ID: 281154
• Molecular Formular: C10H9F3N2O4
• Molecular Mass: 278.1846696
• Monoisotopic Mass: 278.05144144
• SMILES: [N+](=O)(c1cc(NC(=O)OCC(F)(F)F)ccc1C)[O-]
• Canonical SMILES: O=C(Nc1ccc(c(c1)[N+](=O)[O-])C)OCC(F)(F)F
• InChI: InChI=1S/C10H9F3N2O4/c1-6-2-3-7(4-8(6)15(17)18)14-9(16)19-5-10(11,12)13/h2-4H,5H2,1H3,(H,14,16)
• InChIKey: VXLCTEVJRXVGFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(4-methyl-3-nitrophenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(4-methyl-3-nitrophenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 4-methyl-3-nitrophenylcarbamate

Database IDs

• MDL Number: MFCD11099864
• PubChem SID: 180666685
• PubChem CID: 39871552

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.2387478
• Log P: 3.238749
• Molar Refractivity: 60.3606 cm^3
• Polarizability: 21.095314 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.898952
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.238749

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.016

Product Information

• Purity: 95%