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

• ChemBase ID: 281141
• Molecular Formular: C12H14F3NO2
• Molecular Mass: 261.2402696
• Monoisotopic Mass: 261.09766335
• SMILES: C(=O)(N(c1c(C)cccc1)CC)OCC(F)(F)F
• Canonical SMILES: CCN(c1ccccc1C)C(=O)OCC(F)(F)F
• InChI: InChI=1S/C12H14F3NO2/c1-3-16(10-7-5-4-6-9(10)2)11(17)18-8-12(13,14)15/h4-7H,3,8H2,1-2H3
• InChIKey: JFGCSJPWLWACOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099850
• PubChem SID: 180666672
• PubChem CID: 39871529

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5196388
• LogD (pH = 7.4): 3.519639
• Log P: 3.519639
• Molar Refractivity: 60.9004 cm^3
• Polarizability: 22.54795 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.348

Product Information

• Purity: 95%