2,2,2-trifluoroethyl N-[2-(trifluoromethoxy)phenyl]carbamate

• ChemBase ID: 281137
• Molecular Formular: C10H7F6NO3
• Molecular Mass: 303.1578992
• Monoisotopic Mass: 303.03301241
• SMILES: C(Oc1c(NC(=O)OCC(F)(F)F)cccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccccc1OC(F)(F)F)OCC(F)(F)F
• InChI: InChI=1S/C10H7F6NO3/c11-9(12,13)5-19-8(18)17-6-3-1-2-4-7(6)20-10(14,15)16/h1-4H,5H2,(H,17,18)
• InChIKey: YEFYKZRZNXFILP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[2-(trifluoromethoxy)phenyl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[2-(trifluoromethoxy)phenyl]carbamate
• Synonyms: 2,2,2-trifluoroethyl 2-(trifluoromethoxy)phenylcarbamate

Database IDs

• MDL Number: MFCD11099848
• PubChem SID: 180666668
• PubChem CID: 39871521

CALCULATED PROPERTIES

• Acid pKa: 12.13628
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.216455
• LogD (pH = 7.4): 4.2164474
• Log P: 4.216455
• Molar Refractivity: 51.065 cm^3
• Polarizability: 19.726887 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.56

Product Information

• Purity: 95%