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Molecule
1,1,1,2,3,3,4,4,5,5,6,6-Dodecafluoro-6-Iodo-2-(Trifluoromethyl)Hexane
CAS: 3486-08-6 · C7F15I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3486-08-6
- Molecular Formula
- C7F15I
- Molecular Mass
- 495.95 g/mol
Identifiers
CAS Registry Number
3486-08-6
SMILES
FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I
InChI Key
OUFXTVSYOAPUKM-UHFFFAOYSA-N
InChI
InChI=1S/C7F15I/c8-1(5(15,16)17,6(18,19)20)2(9,10)3(11,12)4(13,14)7(21,22)23
Names and Synonyms
- 1,1,1,2,3,3,4,4,5,5,6,6-Dodecafluoro-6-Iodo-2-(Trifluoromethyl)Hexane Synonym
- Hexane, 1,1,1,2,3,3,4,4,5,5,6,6-dodecafluoro-6-iodo-2-(trifluoromethyl)- Synonym
- Hexane, dodecafluoro-1-iodo-5-(trifluoromethyl)- Synonym
- 1,1,1,2,3,3,4,4,5,5,6,6-Dodecafluoro-6-iodo-2-(trifluoromethyl)hexane Synonym
- Pentadecafluoro-1-iodo-5-methylhexane Synonym
- 1-Iodo-5-(trifluoromethyl)perfluorohexane Synonym
- 1-Iodo-perfluoro-5-methylhexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 495.95 g/mol | CAS Common Chemistry |
| 495.95099999999996 g/mol | RDKit | |
| 495.951 g/mol | RDKit | |
| Boiling Point | 139 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I | CAS Common Chemistry |
| InChI | InChI=1S/C7F15I/c8-1(5(15,16)17,6(18,19)20)2(9,10)3(11,12)4(13,14)7(21,22)23 | CAS Common Chemistry |
| InChI Key | InChIKey=OUFXTVSYOAPUKM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,1,2,3,3,4,4,5,5,6,6-Dodecafluoro-6-iodo-2-(trifluoromethyl)hexane | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.753000000000001 | RDKit |
| 5.753 | RDKit | |
| Molar Refractivity | 49.757000000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 495.8805213 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 495.95 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7F15I.
