2,2,2-trifluoroethyl N-(2,6-diethylphenyl)carbamate

• ChemBase ID: 281087
• Molecular Formular: C13H16F3NO2
• Molecular Mass: 275.2668496
• Monoisotopic Mass: 275.11331342
• SMILES: C(=O)(Nc1c(cccc1CC)CC)OCC(F)(F)F
• Canonical SMILES: CCc1cccc(c1NC(=O)OCC(F)(F)F)CC
• InChI: InChI=1S/C13H16F3NO2/c1-3-9-6-5-7-10(4-2)11(9)17-12(18)19-8-13(14,15)16/h5-7H,3-4,8H2,1-2H3,(H,17,18)
• InChIKey: VFGCFMJWJULUED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(2,6-diethylphenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(2,6-diethylphenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 2,6-diethylphenylcarbamate

Database IDs

• MDL Number: MFCD11099833
• PubChem SID: 180666618
• PubChem CID: 39871495

CALCULATED PROPERTIES

• Acid pKa: 13.118378
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7013235
• LogD (pH = 7.4): 4.701323
• Log P: 4.7013235
• Molar Refractivity: 67.2791 cm^3
• Polarizability: 24.284454 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.34

Product Information

• Purity: 95%