2,2,2-trifluoroethyl N-(2-ethyl-6-methylphenyl)carbamate

• ChemBase ID: 281055
• Molecular Formular: C12H14F3NO2
• Molecular Mass: 261.2402696
• Monoisotopic Mass: 261.09766335
• SMILES: C(=O)(Nc1c(cccc1CC)C)OCC(F)(F)F
• Canonical SMILES: CCc1cccc(c1NC(=O)OCC(F)(F)F)C
• InChI: InChI=1S/C12H14F3NO2/c1-3-9-6-4-5-8(2)10(9)16-11(17)18-7-12(13,14)15/h4-6H,3,7H2,1-2H3,(H,16,17)
• InChIKey: JWUFCAIACIVLMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(2-ethyl-6-methylphenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(2-ethyl-6-methylphenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 2-ethyl-6-methylphenylcarbamate

Database IDs

• MDL Number: MFCD11099799
• PubChem SID: 180666586
• PubChem CID: 39871427

CALCULATED PROPERTIES

• Acid pKa: 13.14886
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.256755
• LogD (pH = 7.4): 4.2567544
• Log P: 4.256755
• Molar Refractivity: 62.6781 cm^3
• Polarizability: 22.479435 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.811

Product Information

• Purity: 95%