2,2,2-trifluoroethyl N-(2,4,6-trimethylphenyl)carbamate

• ChemBase ID: 281090
• Molecular Formular: C12H14F3NO2
• Molecular Mass: 261.2402696
• Monoisotopic Mass: 261.09766335
• SMILES: c1(NC(=O)OCC(F)(F)F)c(cc(cc1C)C)C
• Canonical SMILES: O=C(Nc1c(C)cc(cc1C)C)OCC(F)(F)F
• InChI: InChI=1S/C12H14F3NO2/c1-7-4-8(2)10(9(3)5-7)16-11(17)18-6-12(13,14)15/h4-5H,6H2,1-3H3,(H,16,17)
• InChIKey: BAXPBBVKZUIZRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(2,4,6-trimethylphenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(2,4,6-trimethylphenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl mesitylcarbamate

Database IDs

• MDL Number: MFCD11099837
• PubChem SID: 180666621
• PubChem CID: 39871502

CALCULATED PROPERTIES

• Acid pKa: 13.3430195
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.325608
• LogD (pH = 7.4): 4.3256073
• Log P: 4.325608
• Molar Refractivity: 63.1183 cm^3
• Polarizability: 22.41071 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.781

Product Information

• Purity: 95%