4,4-[1,4-Phenylenebis(oxy)]bis[3-(trifluoromethyl]benzenamine

Product Information

Molecular Formula:
C20H14F6N2O2
Molecular Weight:
428.33
Description
4,4-[1,4-Phenylenebis(oxy)]bis[3-(trifluoromethyl]benzenamine, commonly known as PPBOTA, stands as a formidable and intricate molecule revered within the realm of biomedicine. Renowned for its profound efficacy, this specialized compound unveils a remarkable potential in combating a myriad of diseases and disorders. Serving as a cornerstone in the domain of targeted drug delivery systems, PPBOTA assumes a pivotal role in achieving unprecedented precision and efficacy during therapeutic interventions. Displaying an unparalleled chemical architecture, this extraordinary entity exhibits remarkable prowess in tackling afflictions including cancer and autoimmune conditions.
Synonyms
p-6FAPB
IUPAC Name
4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline
Canonical SMILES
C1=CC(=CC=C1OC2=C(C=C(C=C2)N)C(F)(F)F)OC3=C(C=C(C=C3)N)C(F)(F)F
InChI
InChI=1S/C20H14F6N2O2/c21-19(22,23)15-9-11(27)1-7-17(15)29-13-3-5-14(6-4-13)30-18-8-2-12(28)10-16(18)20(24,25)26/h1-10H,27-28H2
InChI Key
LACZRKUWKHQVKS-UHFFFAOYSA-N
Melting Point
132.0 to 136.0 °C
Purity
>98.0%(T)(HPLC)
Appearance
White to Almost white powder to crystal

Safety Information

Hazards
H302+H312+H332:
Harmful if swallowed.
Harmful in contact with skin.
Harmful if inhaled.
Precautionary Statement
P261:
Avoid breathing dust, fumes, gas, mist, vapours, spray. [As modified by IV ATP].
P264:
Wash thoroughly after handling.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352+P312:
IF ON SKIN:
Wash with plenty of soap and water.
Call a POISON CENTER or doctor/physician if you feel unwell.
P304+P340+P312:
IF INHALED:
Remove person to fresh air and keep comfortable for breathing.
Call a POISON CENTER or doctor/physician if you feel unwell.
P501:
Dispose of contents/container in accordance with local/regional/national/international regulations.

Computed Properties

XLogP3
5.4
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
10
Rotatable Bond Count
4
Exact Mass
428.09594667 g/mol
Monoisotopic Mass
428.09594667 g/mol
Topological Polar Surface Area
70.5Ų
Heavy Atom Count
30
Formal Charge
0
Complexity
502
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes

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The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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