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Molecule
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
Identifiers
CAS Registry Number
58665-70-6
SMILES
NC1CCC(C(F)(F)F)CC1
InChI Key
YCBWLMWEQURJHX-UHFFFAOYSA-N
InChI
InChI=1S/C7H12F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h5-6H,1-4,11H2
Names and Synonyms
- 4-(Trifluoromethyl)Cyclohexanamine Systematic Name
- Cyclohexanamine, 4-(trifluoromethyl)- Synonym
- 4-(Trifluoromethyl)cyclohexanamine Synonym
- 4-Trifluoromethylcyclohexylamine Synonym
- 4-Trifluoromethylcyclohexan-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.17 g/mol | CAS Common Chemistry |
| 167.17399999999998 g/mol | RDKit | |
| 167.174 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 |
| 2.0662 | RDKit | |
| Molar Refractivity | 35.988400000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 167.092184044 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 167.17 g/mol. Edit any field — others recompute live.
