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4-Cyano-3-(Trifluoromethyl)Aniline
CAS: 654-70-6 | C8H5F3N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
654-70-6
Molecular Formula:
C8H5F3N2
Molecular Mass:
186.14 g/mol
Names and Synonyms:
4-Cyano-3-(Trifluoromethyl)Aniline
Benzonitrile, 4-amino-2-(trifluoromethyl)-
o-Tolunitrile, 4-amino-α,α,α-trifluoro-
4-Amino-2-(trifluoromethyl)benzonitrile
4-Amino-α,α,α-trifluoro-o-tolunitrile
4-Cyano-3-(trifluoromethyl)aniline
5-Amino-2-cyanobenzotrifluoride
2-Trifluoromethyl-4-aminobenzonitrile
Identifiers:
SMILES:
N#Cc1ccc(N)cc1C(F)(F)F
InChI:
InChI=1S/C8H5F3N2/c9-8(10,11)7-3-6(13)2-1-5(7)4-12/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 | 186.14 g/mol | CAS Common Chemistry |
| 186.13599999999997 g/mol | RDKit | |
| 186.04048282 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Cyano-3-(trifluoromethyl)aniline | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=C(N)C=C1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F3N2/c9-8(10,11)7-3-6(13)2-1-5(7)4-12/h1-3H,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PMDYLCUKSLBUHO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-2-(trifluoromethyl)benzonitrile | CAS Common Chemistry |
| 4-Cyano-3-(trifluoromethyl)aniline | CAS Common Chemistry | |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.81 Ų | RDKit |
| LogP | 2.15928 | RDKit |
| Molar Refractivity | 40.5714 | RDKit |
