3-chloro-2,2,3-trifluoro-4,4-bis(trifluoromethyl)oxetane|3-chloro-2,2,3-trifluoro-4,4-bis(trifluoromethyl)oxetane|2,2-Bis(trifluoromethyl)-x-chlorotrifluorooxetane

General Information

Structure

Molecular Formula

C₅ClF₉O

Molecular Mass

282.4915288

Exact Mass

281.94939628

Charge

InChI

InChI=1S/C5ClF9O/c6-2(7)1(3(8,9)10,4(11,12)13)16-5(2,14)15

InChIKey

MZFYDPWOBWSYTJ-UHFFFAOYSA-N

Canonic Smiles

FC(C1(OC(C1(F)Cl)(F)F)C(F)(F)F)(F)F

Isomeric Smiles

O1C(C(C1(C(F)(F)F)C(F)(F)F)(Cl)F)(F)F

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.8289614

LogD (pH = 7.4)

3.8289614

Log P

3.8289614

Molar Refractivity

31.6551

Polarizability

12.182465

Polar Surface Area

9.23

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

3-chloro-2,2,3-trifluoro-4,4-bis(trifluoromethyl)oxetane

IUPAC Traditional name

3-chloro-2,2,3-trifluoro-4,4-bis(trifluoromethyl)oxetane

Synonyms

2,2-Bis(trifluoromethyl)-x-chlorotrifluorooxetane

Names and Identifiers

Registration numbers

PubChem SID

162105021

PubChem CID

15184876

Registration numbers

Properties

Safety Information

Storage Warning

Irritant

Physical Property

Boiling Point

52-57°C/723.7mm

Flash Point

none°C

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Apollo Scientific

PC4290

Approximately 50:50 mixture of isomers where x= 3 and 4. Approximately 50:50 mixture of isomers, x= 3,4

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Navigation

General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• IUPAC name

• IUPAC Traditional name

• Synonyms

Registration numbers

• PubChem SID

• PubChem CID

Properties

• Safety Information

• Physical Property

• Apollo Scientific

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:97299