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1-Bromo-2,2,3,3,4,4,5,5-Octafluoro-1-(Trifluoromethyl)Cyclopentane
CAS: 125112-68-7 | C6BrF11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
125112-68-7
Molecular Formula:
C6BrF11
Molecular Mass:
360.95 g/mol
Names and Synonyms:
1-Bromo-2,2,3,3,4,4,5,5-Octafluoro-1-(Trifluoromethyl)Cyclopentane
Cyclopentane, 1-bromo-2,2,3,3,4,4,5,5-octafluoro-1-(trifluoromethyl)-
1-Bromo-2,2,3,3,4,4,5,5-octafluoro-1-(trifluoromethyl)cyclopentane
1-Bromooctafluoro-1-(trifluoromethyl)cyclopentane
Identifiers:
SMILES:
FC(F)(F)C1(Br)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChI:
InChI=1S/C6BrF11/c7-1(6(16,17)18)2(8,9)4(12,13)5(14,15)3(1,10)11
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 | 360.95 g/mol | CAS Common Chemistry |
| 360.948 g/mol | RDKit | |
| 359.90077252000003 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1(Br)C(F)(F)C(F)(F)C(F)(F)C1(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C6BrF11/c7-1(6(16,17)18)2(8,9)4(12,13)5(14,15)3(1,10)11 | CAS Common Chemistry |
| InChI Key | InChIKey=WODMJKXUZQZFRA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-2,2,3,3,4,4,5,5-octafluoro-1-(trifluoromethyl)cyclopentane | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.2372 | RDKit |
| Molar Refractivity | 37.501000000000005 | RDKit |
