2,2,2-trifluoroethyl N-(4-methoxyphenyl)carbamate

• ChemBase ID: 253257
• Molecular Formular: C10H10F3NO3
• Molecular Mass: 249.1865096
• Monoisotopic Mass: 249.06127785
• SMILES: C(COC(=O)Nc1ccc(cc1)OC)(F)(F)F
• Canonical SMILES: COc1ccc(cc1)NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C10H10F3NO3/c1-16-8-4-2-7(3-5-8)14-9(15)17-6-10(11,12)13/h2-5H,6H2,1H3,(H,14,15)
• InChIKey: BBLOSRZQMXTDJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(4-methoxyphenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(4-methoxyphenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 4-methoxyphenylcarbamate

Database IDs

• MDL Number: MFCD02045788
• PubChem SID: 164309167
• PubChem CID: 767649

CALCULATED PROPERTIES

• Acid pKa: 13.274346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6276722
• LogD (pH = 7.4): 2.6276717
• Log P: 2.6276722
• Molar Refractivity: 54.4579 cm^3
• Polarizability: 19.79338 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 2.946

Product Information

• Purity: 95%