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Molecule
1-Bromo-3,3,3-Trifluoro-2-(Trifluoromethyl)-1-Propene
CAS: 382-15-0 · C4HBrF6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 382-15-0
- Molecular Formula
- C4HBrF6
- Molecular Mass
- 242.94 g/mol
Identifiers
CAS Registry Number
382-15-0
SMILES
FC(F)(F)C(=CBr)C(F)(F)F
InChI Key
YPKJLUMZCXWKMY-UHFFFAOYSA-N
InChI
InChI=1S/C4HBrF6/c5-1-2(3(6,7)8)4(9,10)11/h1H
Names and Synonyms
- 1-Bromo-3,3,3-Trifluoro-2-(Trifluoromethyl)-1-Propene Synonym
- 1-Propene, 1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)- Synonym
- Propene, 1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)- Synonym
- 1-Bromo-3,3,3-trifluoro-2-(trifluoromethyl)-1-propene Synonym
- 1-Bromo-2-(trifluoromethyl)-3,3,3-trifluoropropene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.94 g/mol | CAS Common Chemistry |
| 242.94399999999996 g/mol | RDKit | |
| 242.944 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C(=CBr)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C4HBrF6/c5-1-2(3(6,7)8)4(9,10)11/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=YPKJLUMZCXWKMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-3,3,3-trifluoro-2-(trifluoromethyl)-1-propene | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.3898 | RDKit |
| Molar Refractivity | 29.119999999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 241.916581452 g/mol | RDKit |
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.
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MW = 242.94 g/mol. Edit any field — others recompute live.
