CAS 91600-33-8|ethyl 4,4,4-trifluoro-3-hydroxy-2-methylbutanoate|ethyl 4,4,4-trifluoro-3-hydroxy-2-methylbutanoate|Ethyl 2-methyl-3-hydroxy-4,4,4-trifluorobutyrate|3-羟基-2-甲基-4,4,4-三氟丁酸乙酯|3...

General Information

Structure

Molecular Formula

C₇H₁₁F₃O₃

Molecular Mass

200.1556496

Exact Mass

200.06602887

Charge

InChI

InChI=1S/C7H11F3O3/c1-3-13-6(12)4(2)5(11)7(8,9)10/h4-5,11H,3H2,1-2H3

InChIKey

MFRIOKNLYRUYHP-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)C(C(C(F)(F)F)O)C

Isomeric Smiles

O=C(C(C(C(F)(F)F)O)C)OCC

Calculated Properties

JChem

Acid pKa

11.016644

H Acceptors

H Donor

LogD (pH = 5.5)

1.2569692

LogD (pH = 7.4)

1.2568657

Log P

1.2569705

Molar Refractivity

38.2578

Polarizability

14.705443

Polar Surface Area

46.53

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Ethyl 2-methyl-3-hydroxy-4,4,4-trifluorobutyrate3-羟基-2-甲基-4,4,4-三氟丁酸乙酯Ethyl 3-hydroxy-2-methyl-4,4,4-trifluorobutyrate3-Hydroxy-2-methyl-4,4,4-trifluorobutyric acid ethyl esterEthyl 2-methyl-3-hydroxy-4,4,4-trifluorobutyrateEthyl 2-methyl-3-hydroxy-4,4,4-trifluorobutyrate 95%

IUPAC name

ethyl 4,4,4-trifluoro-3-hydroxy-2-methylbutanoate

IUPAC Traditional name

ethyl 4,4,4-trifluoro-3-hydroxy-2-methylbutanoate

Names and Identifiers

Registration numbers

PubChem SID

160971323

Beilstein Number

6194166

MDL Number

MFCD00190634