Back to Search
4-(Trifluoromethyl)Cyclohexanamine
CAS: 58665-70-6 | C7H12F3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58665-70-6
Molecular Formula:
C7H12F3N
Molecular Mass:
167.17 g/mol
Names and Synonyms:
4-(Trifluoromethyl)Cyclohexanamine
Cyclohexanamine, 4-(trifluoromethyl)-
4-(Trifluoromethyl)cyclohexanamine
4-Trifluoromethylcyclohexylamine
4-Trifluoromethylcyclohexan-1-amine
Identifiers:
SMILES:
NC1CCC(C(F)(F)F)CC1
InChI:
InChI=1S/C7H12F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h5-6H,1-4,11H2
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 | 167.17 g/mol | CAS Common Chemistry |
| 167.17399999999998 g/mol | RDKit | |
| 167.092184044 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1CCC(N)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H12F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h5-6H,1-4,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YCBWLMWEQURJHX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Trifluoromethyl)cyclohexanamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.0662000000000003 | RDKit |
| Molar Refractivity | 35.988400000000006 | RDKit |
