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4,4,4-Trifluoro-2-Butenenitrile
CAS: 406-86-0 | C4H2F3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
406-86-0
Molecular Formula:
C4H2F3N
Molecular Weight:
121.06100000000002 g/mol
Names and Synonyms:
4,4,4-Trifluoro-2-Butenenitrile
4,4,4-Trifluorobut-2-enenitrile
4,4,4-Trifluorocrotononitrile
4,4,4-Trifluoro-2-butenenitrile
Crotononitrile, 4,4,4-trifluoro-
2-Butenenitrile, 4,4,4-trifluoro-
Identifiers:
SMILES:
N#CC=CC(F)(F)F
InChI:
InChI=1S/C4H2F3N/c5-4(6,7)2-1-3-8/h1-2H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 121.06100000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 121.013933724 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 23.79 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.62848 | RDKit |
| molecular_mass | 121.06 g/mol | Legacy Database |
| cas-canonical-smile | N#CC=CC(F)(F)F None | Legacy Database |
| cas-inchi | InChI=1S/C4H2F3N/c5-4(6,7)2-1-3-8/h1-2H None | Legacy Database |
| cas-inchi-key | InChIKey=LHWSEFCIRYVTLZ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4,4,4-Trifluoro-2-butenenitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.807999999999996 | RDKit |
