2,2,2-trifluoroethyl N-[2-methyl-6-(propan-2-yl)phenyl]carbamate

• ChemBase ID: 281096
• Molecular Formular: C13H16F3NO2
• Molecular Mass: 275.2668496
• Monoisotopic Mass: 275.11331342
• SMILES: c1(NC(=O)OCC(F)(F)F)c(C(C)C)cccc1C
• Canonical SMILES: O=C(Nc1c(C)cccc1C(C)C)OCC(F)(F)F
• InChI: InChI=1S/C13H16F3NO2/c1-8(2)10-6-4-5-9(3)11(10)17-12(18)19-7-13(14,15)16/h4-6,8H,7H2,1-3H3,(H,17,18)
• InChIKey: YMCMMNNWMOBQLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[2-methyl-6-(propan-2-yl)phenyl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(2-isopropyl-6-methylphenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 2-isopropyl-6-methylphenylcarbamate

Database IDs

• MDL Number: MFCD11099844
• PubChem SID: 180666627
• PubChem CID: 39871516

CALCULATED PROPERTIES

• Acid pKa: 13.11851
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.543774
• LogD (pH = 7.4): 4.543773
• Log P: 4.543774
• Molar Refractivity: 67.2267 cm^3
• Polarizability: 24.28446 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.96

Product Information

• Purity: 95%