CAS 400-17-9|3H,3H-Perfluoro(2-methylbut-1-ene)|1,1,4,4,4-Pentafluoro-2-(trifluoromethyl)but-1-ene|1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-1-ene|1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-1-e...

General Information

Structure

Molecular Formula

C₅H₂F₈

Molecular Mass

214.0566056

Exact Mass

214.00287582

Charge

InChI

InChI=1S/C5H2F8/c6-3(7)2(5(11,12)13)1-4(8,9)10/h1H2

InChIKey

PABTUKMXOXSGHV-UHFFFAOYSA-N

Canonic Smiles

FC(=C(C(F)(F)F)CC(F)(F)F)F

Isomeric Smiles

FC(=C(C(F)(F)F)CC(F)(F)F)F

Calculated Properties

JChem

Acid pKa

12.815674

H Acceptors

H Donor

LogD (pH = 5.5)

2.9151123

LogD (pH = 7.4)

2.9151108

Log P

2.9151125

Molar Refractivity

37.3777

Polarizability

9.572689

Polar Surface Area

0.0

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

3H,3H-Perfluoro(2-methylbut-1-ene)1,1,4,4,4-Pentafluoro-2-(trifluoromethyl)but-1-ene

IUPAC name

1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-1-ene

IUPAC Traditional name

1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-1-ene

Names and Identifiers

Registration numbers

CAS Number

400-17-9

PubChem CID

45933683

PubChem SID

162084953

Registration numbers

Properties

Safety Information

Storage Warning

Irritant

Properties

Related Proteins

Molecular Spectra

No Data Available

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Molecule Details

Apollo Scientific

PC5757

Cylinder

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:98545