CAS 326-06-7|4,4,4-trifluoro-1-phenylbutane-1,3-dione|4,4,4-trifluoro-1-phenylbutane-1,3-dione|Benzoyl-1,1,1-trifluoroacetone|BENZOYLTRIFLUOROACETONE|4,4,4-trifluoro-1-phenylbutane-1,3-dione|BTA|4,4...

General Information

Structure

Molecular Formula

C₁₀H₇F₃O₂

Molecular Mass

216.1565896

Exact Mass

216.03981412

Charge

InChI

InChI=1S/C10H7F3O2/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h1-5H,6H2

InChIKey

VVXLFFIFNVKFBD-UHFFFAOYSA-N

Canonic Smiles

O=C(c1ccccc1)CC(=O)C(F)(F)F

Isomeric Smiles

O=C(CC(=O)c1ccccc1)C(F)(F)F

Calculated Properties

JChem

Acid pKa

7.7632184

H Acceptors

H Donor

LogD (pH = 5.5)

2.882715

LogD (pH = 7.4)

2.7288642

Log P

2.885076

Molar Refractivity

47.3662

Polarizability

17.252192

Polar Surface Area

34.14

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

4,4,4-trifluoro-1-phenylbutane-1,3-dione

IUPAC name

4,4,4-trifluoro-1-phenylbutane-1,3-dione

Synonyms

Benzoyl-1,1,1-trifluoroacetoneBENZOYLTRIFLUOROACETONE4,4,4-trifluoro-1-phenylbutane-1,3-dioneBTA4,4,4-Trifluoro-1-phenyl-1,3-butanedione4,4,4-三氟-1-苯基-1,3-丁二酮3-Benzoyl-1,1,1-trifluoroacetone 98%1-Phenyl-4,4,4-trifluorobutane-1,3-dione3-Benzoyl-1,1,1-trifluoroacetone4,4,4-Trifluoro-1-phenyl-1,3-butanedione苯酰-1,1,1-三氟丙酮

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID

EC Number