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400629-07-4 molecular structure
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2,2,3-trifluoro-3-(trifluoroethenyl)-4,4-bis(trifluoromethyl)oxetane

ChemBase ID: 98879
Molecular Formular: C7F12O
Molecular Mass: 328.0551384
Monoisotopic Mass: 327.97575326
SMILES and InChIs

SMILES:
FC1(C(C(O1)(C(F)(F)F)C(F)(F)F)(C(=C(F)F)F)F)F
Canonical SMILES:
FC(=C(C1(F)C(F)(F)OC1(C(F)(F)F)C(F)(F)F)F)F
InChI:
InChI=1S/C7F12O/c8-1(2(9)10)3(11)4(5(12,13)14,6(15,16)17)20-7(3,18)19
InChIKey:
AVRFEAFEAWXBPL-UHFFFAOYSA-N

Cite this record

CBID:98879 http://www.chembase.cn/molecule-98879.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,3-trifluoro-3-(trifluoroethenyl)-4,4-bis(trifluoromethyl)oxetane
IUPAC Traditional name
2,2,3-trifluoro-3-(trifluoroethenyl)-4,4-bis(trifluoromethyl)oxetane
Synonyms
2,2-Bis(trifluoromethyl)-3,4,4-trifluoro-3-(trifluoroethenyl)oxetane
Perfluoro(2,2-dimethyl-3-vinyloxetane)
CAS Number
400629-07-4
PubChem SID
162085222
PubChem CID
45075681

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 45075681 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.565237  LogD (pH = 7.4) 3.565237 
Log P 3.565237  Molar Refractivity 46.6487 cm3
Polarizability 13.660229 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
76-77.3°C expand Show data source
Flash Point
none°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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