CAS 30071-93-3|1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-one|3',5'-Bis(trifluoromethyl)acetophenone|1-[3,5-bis(trifluoromethyl)phenyl]ethanone|1-[3,5-di(trifluoromethyl)phenyl]ethan-1-one|3′,5′-双(...

General Information

Structure

Molecular Formula

C₁₀H₆F₆O

Molecular Mass

256.1444592

Exact Mass

256.03228413

Charge

InChI

InChI=1S/C10H6F6O/c1-5(17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-4H,1H3

InChIKey

MCYCSIKSZLARBD-UHFFFAOYSA-N

Canonic Smiles

CC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

Isomeric Smiles

O=C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C

Calculated Properties

JChem

Acid pKa

15.82855

H Acceptors

H Donor

LogD (pH = 5.5)

3.2865903

LogD (pH = 7.4)

3.2865903

Log P

3.2865903

Molar Refractivity

48.4082

Polarizability

16.891235

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-one

Synonyms

3',5'-Bis(trifluoromethyl)acetophenone1-[3,5-di(trifluoromethyl)phenyl]ethan-1-one3′,5′-双(三氟甲基)苯乙酮3′,5′-Bis(trifluoromethyl)acetophenone3',5'-Bis(trifluoromethyl)acetophenone 98%1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-one5-Acetyl-alpha,alpha,alpha,alpha',alpha',alpha'-hexafluoro-m-xylene1-[3,5-Bis(trifluoromethyl)phenyl]ethan-1-one3',5'--双(三氟甲基)苯乙酮1-(3,5-Bis(trifluoroMethyl)phenyl)ethanone3',5'-Bis(trifluoromethyl)acetophenone

IUPAC Traditional name

1-[3,5-bis(trifluoromethyl)phenyl]ethanone

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

EC Number