-
1,1,2,2,3,3,4,4-octafluoro-1-[(heptafluoropropan-2-yl)oxy]-4-iodobutane
-
ChemBase ID:
94645
-
Molecular Formular:
C7F15IO
-
Molecular Mass:
511.954818
-
Monoisotopic Mass:
511.87543592
-
SMILES and InChIs
SMILES:
O(C(C(C(C(I)(F)F)(F)F)(F)F)(F)F)C(C(F)(F)F)(C(F)(F)F)F
Canonical SMILES:
FC(C(F)(F)F)(C(F)(F)F)OC(C(C(C(I)(F)F)(F)F)(F)F)(F)F
InChI:
InChI=1S/C7F15IO/c8-1(9,6(19,20)23)2(10,11)7(21,22)24-3(12,4(13,14)15)5(16,17)18
InChIKey:
FBDUOBZWJVSNCX-UHFFFAOYSA-N
-
Cite this record
CBID:94645 http://www.chembase.cn/molecule-94645.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
1,1,2,2,3,3,4,4-octafluoro-1-[(heptafluoropropan-2-yl)oxy]-4-iodobutane
|
|
|
IUPAC Traditional name
|
1,1,2,2,3,3,4,4-octafluoro-1-[(heptafluoropropan-2-yl)oxy]-4-iodobutane
|
|
|
Synonyms
|
4-(Heptafluoroisopropoxy)-1-iodooctafluorobutane
|
|
|
CAS Number
|
|
MDL Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
|
1
|
H Donor
|
0
|
LogD (pH = 5.5)
|
6.541
|
LogD (pH = 7.4)
|
6.541
|
Log P
|
6.541
|
Molar Refractivity
|
51.9952 cm3
|
Polarizability
|
20.542591 Å3
|
Polar Surface Area
|
9.23 Å2
|
Rotatable Bonds
|
7
|
Lipinski's Rule of Five
|
false
|
PROPERTIES
PROPERTIES
Physical Property
Safety Information
Bioassay(PubChem)
Boiling Point
|
40-43°C/25mm
|
Show
data source
|
|
Storage Warning
|
Irritant
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent