CAS 1547-36-0|3,3-Bis(trifluoromethyl)-3-hydroxypropionic acid|4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid|4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid|4,4,4-三氟-3-羟基...

General Information

Structure

Molecular Formula

C₅H₄F₆O₃

Molecular Mass

226.0738792

Exact Mass

226.00646331

Charge

InChI

InChI=1S/C5H4F6O3/c6-4(7,8)3(14,1-2(12)13)5(9,10)11/h14H,1H2,(H,12,13)

InChIKey

NOHJBOWARMTILE-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CC(C(F)(F)F)(C(F)(F)F)O

Isomeric Smiles

O=C(CC(C(F)(F)F)(C(F)(F)F)O)O

Calculated Properties

JChem

Acid pKa

2.7966888

H Acceptors

H Donor

LogD (pH = 5.5)

-1.5549656

LogD (pH = 7.4)

-2.5001552

Log P

1.0901473

Molar Refractivity

29.5053

Polarizability

11.289455

Polar Surface Area

57.53

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid

Synonyms

3,3-Bis(trifluoromethyl)-3-hydroxypropionic acid4,4,4-三氟-3-羟基-3-(三氟甲基)丁酸4,4,4-Trifluoro-3-hydroxy-3-(trifluoromethyl)butyric acid3,3-Bis(trifluoromethyl)-3-hydroxypropionic acid4,4,4-TRIFLUORO-3-HYDROXY-3-(TRIFLUOROMETHYL)BUTYRIC ACID3-Hydroxy-4,4,4-trifluoro-3-(trifluoromethyl)butyric acid3-Hydroxy-2H,2H-perfluoro-3-methylbutanoic acid3-Hydroxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid

IUPAC name

4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid

Names and Identifiers

Registration numbers

CAS Number

MDL Number

Beilstein Number

PubChem SID