CAS 83558-87-6|2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol|2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol|2,2-Bis(3-amino-4-hydro...

General Information

Structure

Molecular Formula

C₁₅H₁₂F₆N₂O₂

Molecular Mass

366.2583992

Exact Mass

366.08029695

Charge

InChI

InChI=1S/C15H12F6N2O2/c16-14(17,18)13(15(19,20)21,7-1-3-11(24)9(22)5-7)8-2-4-12(25)10(23)6-8/h1-6,24-25H,22-23H2

InChIKey

MSTZGVRUOMBULC-UHFFFAOYSA-N

Canonic Smiles

Oc1ccc(cc1N)C(C(F)(F)F)(C(F)(F)F)c1ccc(c(c1)N)O

Isomeric Smiles

c1c(c(ccc1C(c1ccc(c(c1)N)O)(C(F)(F)F)C(F)(F)F)O)N

Calculated Properties

JChem

Acid pKa

9.456025

H Acceptors

H Donor

LogD (pH = 5.5)

3.1111188

LogD (pH = 7.4)

3.1121075

Log P

3.1159778

Molar Refractivity

90.5409

Polarizability

27.803082

Polar Surface Area

92.5

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol

IUPAC name

2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol

Synonyms

2,2-Bis(3-amino-4-hydroxyphenyl)-hexafluoropropane2,2-双(3-氨基-4-羟基苯基)六氟丙烷2,2-Bis(3-amino-4-hydroxyphenyl)hexafluoropropane2,2-Bis(3-amino-4-hydroxyphenyl)hexafluoropropane 99%4,4'-(1,1,1,3,3,3-Hexafluoropropane-2,2-diyl)bis(2-aminophenol)4,4'-(Perfluoropropane-2,2-diyl)bis(2-aminophenol)

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID

Registration numbers

Properties