2,2,2-trifluoroethyl N-(2-methoxy-5-nitrophenyl)carbamate

• ChemBase ID: 281073
• Molecular Formular: C10H9F3N2O5
• Molecular Mass: 294.1840696
• Monoisotopic Mass: 294.04635606
• SMILES: [N+](=O)(c1cc(NC(=O)OCC(F)(F)F)c(cc1)OC)[O-]
• Canonical SMILES: COc1ccc(cc1NC(=O)OCC(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C10H9F3N2O5/c1-19-8-3-2-6(15(17)18)4-7(8)14-9(16)20-5-10(11,12)13/h2-4H,5H2,1H3,(H,14,16)
• InChIKey: TTWGIZRXJRNWJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(2-methoxy-5-nitrophenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(2-methoxy-5-nitrophenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 2-methoxy-5-nitrophenylcarbamate

Database IDs

• MDL Number: MFCD11099815
• PubChem SID: 180666604
• PubChem CID: 39871460

CALCULATED PROPERTIES

• Acid pKa: 12.019822
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5676563
• LogD (pH = 7.4): 2.5676465
• Log P: 2.5676565
• Molar Refractivity: 61.7826 cm^3
• Polarizability: 21.948233 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.651

Product Information

• Purity: 95%