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

• ChemBase ID: 281142
• Molecular Formular: C10H9F3N2O4
• Molecular Mass: 278.1846696
• Monoisotopic Mass: 278.05144144
• SMILES: [N+](=O)(c1ccc(N(C(=O)OCC(F)(F)F)C)cc1)[O-]
• Canonical SMILES: CN(c1ccc(cc1)[N+](=O)[O-])C(=O)OCC(F)(F)F
• InChI: InChI=1S/C10H9F3N2O4/c1-14(9(16)19-6-10(11,12)13)7-2-4-8(5-3-7)15(17)18/h2-5H,6H2,1H3
• InChIKey: DONSPTQCMIZPST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099851
• PubChem SID: 180666673
• PubChem CID: 39871530

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5893939
• LogD (pH = 7.4): 2.5893939
• Log P: 2.5893939
• Molar Refractivity: 58.4353 cm^3
• Polarizability: 21.158684 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.063

Product Information

• Purity: 95%