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1,1,1,2,3,3,4,4-Octafluoro-4-Iodo-2-(Trifluoromethyl)Butane
CAS: 1514-90-5 | C5F11I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1514-90-5
Molecular Formula:
C5F11I
Molecular Mass:
395.94 g/mol
Names and Synonyms:
1,1,1,2,3,3,4,4-Octafluoro-4-Iodo-2-(Trifluoromethyl)Butane
Butane, 1,1,1,2,3,3,4,4-octafluoro-4-iodo-2-(trifluoromethyl)-
Butane, octafluoro-1-iodo-3-(trifluoromethyl)-
1,1,1,2,3,3,4,4-Octafluoro-4-iodo-2-(trifluoromethyl)butane
1,1,2,2,3,4,4,4-Octafluoro-3-(trifluoromethyl)butyl iodide
1-Iodoperfluoro(3-methylbutane)
Identifiers:
SMILES:
FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)I
InChI:
InChI=1S/C5F11I/c6-1(3(9,10)11,4(12,13)14)2(7,8)5(15,16)17
Key Properties
Boiling Point
94 °C @ Press: 760 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 395.94 g/mol | CAS Common Chemistry |
| 395.93699999999995 g/mol | RDKit | |
| 395.88690842 g/mol | RDKit | |
| Boiling Point | 94 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)I | CAS Common Chemistry |
| InChI | InChI=1S/C5F11I/c6-1(3(9,10)11,4(12,13)14)2(7,8)5(15,16)17 | CAS Common Chemistry |
| InChI Key | InChIKey=UMPRKACBONFPEQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,1,2,3,3,4,4-Octafluoro-4-iodo-2-(trifluoromethyl)butane | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.4824 | RDKit |
| Molar Refractivity | 39.863 | RDKit |
