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4-Amino-3-(Trifluoromethoxy)Benzonitrile
CAS: 175278-23-6 | C8H5F3N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175278-23-6
Molecular Formula:
C8H5F3N2O
Molecular Mass:
202.13 g/mol
Names and Synonyms:
4-Amino-3-(Trifluoromethoxy)Benzonitrile
Benzonitrile, 4-amino-3-(trifluoromethoxy)-
4-Amino-3-(trifluoromethoxy)benzonitrile
4-Amino-3-[(trifluoromethyl)oxy]benzonitrile
Identifiers:
SMILES:
N#Cc1ccc(N)c(OC(F)(F)F)c1
InChI:
InChI=1S/C8H5F3N2O/c9-8(10,11)14-7-3-5(4-12)1-2-6(7)13/h1-3H,13H2
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 | 202.13 g/mol | CAS Common Chemistry |
| 202.13499999999996 g/mol | RDKit | |
| 202.03539744 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(N)C(OC(F)(F)F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F3N2O/c9-8(10,11)14-7-3-5(4-12)1-2-6(7)13/h1-3H,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QNJPSMLILRHZOW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-3-(trifluoromethoxy)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 59.040000000000006 Ų | RDKit |
| LogP | 2.03908 | RDKit |
| Molar Refractivity | 42.2524 | RDKit |
