Back to Search
Molecule
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
Identifiers
CAS Registry Number
1514-90-5
SMILES
FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)I
InChI Key
UMPRKACBONFPEQ-UHFFFAOYSA-N
InChI
InChI=1S/C5F11I/c6-1(3(9,10)11,4(12,13)14)2(7,8)5(15,16)17
Names and Synonyms
- 1,1,1,2,3,3,4,4-Octafluoro-4-Iodo-2-(Trifluoromethyl)Butane Systematic Name
- Butane, 1,1,1,2,3,3,4,4-octafluoro-4-iodo-2-(trifluoromethyl)- Synonym
- Butane, octafluoro-1-iodo-3-(trifluoromethyl)- Synonym
- 1,1,1,2,3,3,4,4-Octafluoro-4-iodo-2-(trifluoromethyl)butane Synonym
- 1,1,2,2,3,4,4,4-Octafluoro-3-(trifluoromethyl)butyl iodide Synonym
- 1-Iodoperfluoro(3-methylbutane) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 395.94 g/mol | CAS Common Chemistry |
| 395.93699999999995 g/mol | RDKit | |
| 395.937 g/mol | RDKit | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 395.88690842 g/mol | RDKit |
| Boiling Point | 94 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 395.94 g/mol. Edit any field — others recompute live.
