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Cyclohexanamine, 4,4-Difluoro-, Hydrochloride (1:1)
CAS: 675112-70-6 | C6H12ClF2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
675112-70-6
Molecular Formula:
C6H12ClF2N
Molecular Mass:
171.62 g/mol
Names and Synonyms:
Cyclohexanamine, 4,4-Difluoro-, Hydrochloride (1:1)
Cyclohexanamine, 4,4-difluoro-, hydrochloride (1:1)
Cyclohexanamine, 4,4-difluoro-, hydrochloride
(4,4-Difluorocyclohexyl)amine hydrochloride
(4,4-Difluorocyclohexyl)ammonium chloride
4,4-Difluorocyclohexanamine hydrochloride
4,4-Difluorocyclohexanaminium chloride
Identifiers:
SMILES:
Cl.NC1CCC(F)(F)CC1
InChI:
InChI=1S/C6H11F2N.ClH/c7-6(8)3-1-5(9)2-4-6;/h5H,1-4,9H2;1H
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 | 171.62 g/mol | CAS Common Chemistry |
| 171.61799999999997 g/mol | RDKit | |
| 171.062633504 g/mol | RDKit | |
| Canonical SMILES | Cl.FC1(F)CCC(N)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H11F2N.ClH/c7-6(8)3-1-5(9)2-4-6;/h5H,1-4,9H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=QYJPFTAKVBDDPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cyclohexanamine, 4,4-difluoro-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.9448 | RDKit |
| Molar Refractivity | 38.63840000000001 | RDKit |
