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3-Chloro-5-(Trifluoromethyl)Benzenamine
CAS: 69411-05-8 | C7H5ClF3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69411-05-8
Molecular Formula:
C7H5ClF3N
Molecular Mass:
195.57 g/mol
Names and Synonyms:
3-Chloro-5-(Trifluoromethyl)Benzenamine
Benzenamine, 3-chloro-5-(trifluoromethyl)-
3-Chloro-5-(trifluoromethyl)benzenamine
3-Chloro-5-trifluoromethylaniline
1-Amino-3-chloro-5-trifluoromethylbenzene
Identifiers:
SMILES:
Nc1cc(Cl)cc(C(F)(F)F)c1
InChI:
InChI=1S/C7H5ClF3N/c8-5-1-4(7(9,10)11)2-6(12)3-5/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 |
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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 | 195.57 g/mol | CAS Common Chemistry |
| 195.57099999999997 g/mol | RDKit | |
| 195.0062615 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=C(Cl)C=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClF3N/c8-5-1-4(7(9,10)11)2-6(12)3-5/h1-3H,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OVENUGPMQDFGLE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-5-(trifluoromethyl)benzenamine | 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 | 2.9410000000000007 | RDKit |
| Molar Refractivity | 40.866400000000006 | RDKit |
