CAS 431-67-4|1,1-Dibromo-3,3,3-trifluoroacetone|3,3-dibromo-1,1,1-trifluoropropan-2-one|3,3-dibromo-1,1,1-trifluoropropan-2-one|3,3-Dibromo-1,1,1-trifluoropropan-2-one|1,1,1-Trifluoro-3,3-dibromoace...

General Information

Structure

Molecular Formula

C₃HBr₂F₃O

Molecular Mass

269.8426496

Exact Mass

267.83462331

Charge

InChI

InChI=1S/C3HBr2F3O/c4-2(5)1(9)3(6,7)8/h2H

InChIKey

HEPPAPZASXFWTB-UHFFFAOYSA-N

Canonic Smiles

BrC(C(=O)C(F)(F)F)Br

Isomeric Smiles

C(Br)(Br)C(=O)C(F)(F)F

Calculated Properties

JChem

Acid pKa

9.253551

H Acceptors

H Donor

LogD (pH = 5.5)

2.1860173

LogD (pH = 7.4)

2.1800597

Log P

2.1860938

Molar Refractivity

32.814

Polarizability

12.734041

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

1,1-Dibromo-3,3,3-trifluoroacetone3,3-Dibromo-1,1,1-trifluoropropan-2-one1,1,1-Trifluoro-3,3-dibromoacetone1,1-二溴-3,3,3-三氟丙酮1,1-Dibromo-3,3,3-trifluoroacetone3,3-Dibromo-1,1,1-trifluoro-2-propanone3,3-dibromo-1,1,1-trifluoropropan-2-one1,1-Dibromo-3,3,3-trifluoropropan-2-one1,1-Dibromo-3,3,3-trifluoroacetone 97%

IUPAC Traditional name

3,3-dibromo-1,1,1-trifluoropropan-2-one

IUPAC name

3,3-dibromo-1,1,1-trifluoropropan-2-one

Names and Identifiers

Registration numbers

MDL Number

CAS Number

Beilstein Number

PubChem CID

PubChem SID

Registration numbers

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

Apollo Scientific

PC2326

Treatment with sodium acetate readily forms trifluoropyruvaldehyde hydrate, a versatile intermediatesee: J. Org. Chem., 58, 4033 (1993).

MP Biomedicals

05202633

MP Biomedicals Rare Chemical collection

TRC

D426150

Used in synthesis of 3,4-disubstituted pyrazole analogues as anti-tumor CDK inhibitors.

Molecule Details

References

PubChem Literature

From Data Sources

• Huang, S., et al.: Bioorg. Med. Chem. Lett., 17, 1243 (2004)

• Fry, D., et al.: Mol. Cancer Ther., 3, 1427 (2004)

• Benson, C., et al.: Br. J. Cancer., 92, 7 (2004)

• Toogood, P., et al.: J. Med. Chem., 48, 2388 (2004)

• In the presence of aqueous NaOAc, readily forms trifluoropyruvaldehyde hydrate, which is a useful intermediate, e.g. in the synthesis of a fused pyrazine derivative: J. Org. Chem., 58, 4033 (1993).

References

Bioactivity

PubChem BioAssay

Bioactivity