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Molecule
1,1,1-Trifluoro-2-Butene
CAS: 406-39-3 · C4H5F3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 406-39-3
- Molecular Formula
- C4H5F3
- Molecular Mass
- 110.08 g/mol
Identifiers
CAS Registry Number
406-39-3
SMILES
CC=CC(F)(F)F
InChI Key
ICTYZHTZZOUENE-UHFFFAOYSA-N
InChI
InChI=1S/C4H5F3/c1-2-3-4(5,6)7/h2-3H,1H3
Names and Synonyms
- 1,1,1-Trifluoro-2-Butene Systematic Name
- 2-Butene, 1,1,1-trifluoro- Synonym
- 1,1,1-Trifluoro-2-butene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.08 g/mol | CAS Common Chemistry |
| 110.07800000000002 g/mol | RDKit | |
| 110.078 g/mol | RDKit | |
| Boiling Point | 20 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C=CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H5F3/c1-2-3-4(5,6)7/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ICTYZHTZZOUENE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,1-Trifluoro-2-butene | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 2.1247999999999996 | RDKit |
| 2.1248 | RDKit | |
| 2.32 | chempirical lib | |
| Molar Refractivity | 20.868999999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 110.03433482 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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
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MW = 110.08 g/mol. Edit any field — others recompute live.
