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3,5-Bis(Trifluoromethyl)Benzeneacetonitrile
CAS: 85068-32-2 | C10H5F6N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85068-32-2
Molecular Formula:
C10H5F6N
Molecular Mass:
253.14 g/mol
Names and Synonyms:
3,5-Bis(Trifluoromethyl)Benzeneacetonitrile
Benzeneacetonitrile, 3,5-bis(trifluoromethyl)-
3,5-Bis(trifluoromethyl)benzeneacetonitrile
[3,5-Bis(trifluoromethyl)phenyl]acetonitrile
1-(Cyanomethyl)-3,5-bis(trifluoromethyl)benzene
2-(3,5-Bis(trifluoromethyl)phenyl)acetonitrile
1-Cyanomethyl-3,5-di(trifluoromethyl)benzene
Identifiers:
SMILES:
N#CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI:
InChI=1S/C10H5F6N/c11-9(12,13)7-3-6(1-2-17)4-8(5-7)10(14,15)16/h3-5H,1H2
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 | 253.14 g/mol | CAS Common Chemistry |
| 253.14499999999995 g/mol | RDKit | |
| 253.03261848 g/mol | RDKit | |
| Canonical SMILES | N#CCC=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C10H5F6N/c11-9(12,13)7-3-6(1-2-17)4-8(5-7)10(14,15)16/h3-5H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YXGWYBUKRTYHJM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-Bis(trifluoromethyl)benzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 3.790280000000001 | RDKit |
| Molar Refractivity | 45.763000000000005 | RDKit |
