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3-Fluoro-4-(Trifluoromethyl)Aniline
CAS: 69411-68-3 | C7H5F4N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69411-68-3
Molecular Formula:
C7H5F4N
Molecular Mass:
179.12 g/mol
Names and Synonyms:
3-Fluoro-4-(Trifluoromethyl)Aniline
Benzenamine, 3-fluoro-4-(trifluoromethyl)-
3-Fluoro-4-(trifluoromethyl)benzenamine
3-Fluoro-4-(trifluoromethyl)aniline
4-Amino-2-fluorobenzotrifluoride
3-Fluoro-4-trifluoromethylphenylamine
Identifiers:
SMILES:
Nc1ccc(C(F)(F)F)c(F)c1
InChI:
InChI=1S/C7H5F4N/c8-6-3-4(12)1-2-5(6)7(9,10)11/h1-3H,12H2
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 | 179.12 g/mol | CAS Common Chemistry |
| 179.116 g/mol | RDKit | |
| 179.03581204 g/mol | RDKit | |
| Canonical SMILES | FC1=CC(N)=CC=C1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H5F4N/c8-6-3-4(12)1-2-5(6)7(9,10)11/h1-3H,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CRRVZRDISHOQQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Fluoro-4-(trifluoromethyl)aniline | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.4267000000000003 | RDKit |
| Molar Refractivity | 35.81440000000001 | RDKit |
