ethyl N-methyl-N-{3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl}carbamate

• ChemBase ID: 796165
• Molecular Formular: C20H22F3NO3
• Molecular Mass: 381.3887896
• Monoisotopic Mass: 381.15517823
• SMILES: N(C(=O)OCC)(CCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1)C
• Canonical SMILES: CCOC(=O)N(CCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C20H22F3NO3/c1-3-26-19(25)24(2)14-13-18(15-7-5-4-6-8-15)27-17-11-9-16(10-12-17)20(21,22)23/h4-12,18H,3,13-14H2,1-2H3
• InChIKey: AUXZZUAGZGDPRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-methyl-N-{3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl}carbamate
• IUPAC Traditional name: ethyl N-methyl-N-{3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl}carbamate
• Synonyms: Ethyl Methyl(3-phenyl-3-(4-(trifluoroMethyl)phenoxy)propyl)carbaMate

Database IDs

• CAS Number: 204704-95-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.759261
• LogD (pH = 7.4): 4.759261
• Log P: 4.759261
• Molar Refractivity: 96.3056 cm^3
• Polarizability: 36.421356 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%