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Molecule
4,4,4-Trifluoro-2-Butenenitrile
CAS: 406-86-0 · C4H2F3N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 406-86-0
- Molecular Formula
- C4H2F3N
- Molecular Mass
- 121.06 g/mol
Identifiers
CAS Registry Number
406-86-0
SMILES
N#CC=CC(F)(F)F
InChI Key
LHWSEFCIRYVTLZ-UHFFFAOYSA-N
InChI
InChI=1S/C4H2F3N/c5-4(6,7)2-1-3-8/h1-2H
Names and Synonyms
- 4,4,4-Trifluoro-2-Butenenitrile Systematic Name
- 2-Butenenitrile, 4,4,4-trifluoro- Synonym
- Crotononitrile, 4,4,4-trifluoro- Synonym
- 4,4,4-Trifluoro-2-butenenitrile Synonym
- 4,4,4-Trifluorocrotononitrile Synonym
- 4,4,4-Trifluorobut-2-enenitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 121.06 g/mol | CAS Common Chemistry |
| 121.06100000000002 g/mol | RDKit | |
| 121.061 g/mol | RDKit | |
| Canonical SMILES | N#CC=CC(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C4H2F3N/c5-4(6,7)2-1-3-8/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=LHWSEFCIRYVTLZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,4,4-Trifluoro-2-butenenitrile | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 1.62848 | RDKit |
| 1.6285 | RDKit | |
| Molar Refractivity | 20.807999999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 121.013933724 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 121.06 g/mol. Edit any field — others recompute live.
