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1-Ethoxy-2,3-Difluoro-4-(Trans-4-Propylcyclohexyl)Benzene
CAS: 174350-05-1 | C17H24F2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
174350-05-1
Molecular Formula:
C17H24F2O
Molecular Mass:
282.37 g/mol
Names and Synonyms:
1-Ethoxy-2,3-Difluoro-4-(Trans-4-Propylcyclohexyl)Benzene
Benzene, 1-ethoxy-2,3-difluoro-4-(trans-4-propylcyclohexyl)-
Benzene, 1-ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)-, trans-
1-Ethoxy-2,3-difluoro-4-(trans-4-propylcyclohexyl)benzene
PCH 302FF
3-HB(2F,3F)-O2
CY 3O2
3-Cy-Ph5-O2
CPFF3O2
3CWO2
3CYO2
Identifiers:
SMILES:
CCC[C@H]1CC[C@H](c2ccc(OCC)c(F)c2F)CC1
InChI:
InChI=1/C17H24F2O/c1-3-5-12-6-8-13(9-7-12)14-10-11-15(20-4-2)17(19)16(14)18/h10-13H,3-9H2,1-2H3/t12-,13-
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 | 282.37 g/mol | CAS Common Chemistry |
| 282.374 g/mol | RDKit | |
| 282.179521828 g/mol | RDKit | |
| Canonical SMILES | FC1=C(F)C(=CC=C1OCC)C2CCC(CCC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C17H24F2O/c1-3-5-12-6-8-13(9-7-12)14-10-11-15(20-4-2)17(19)16(14)18/h10-13H,3-9H2,1-2H3/t12-,13- | CAS Common Chemistry |
| InChI Key | InChIKey=BOAHGIPRRKDVQY-JOCQHMNTNA-N | CAS Common Chemistry |
| Name | 1-Ethoxy-2,3-difluoro-4-(trans-4-propylcyclohexyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 5.437400000000005 | RDKit |
| Molar Refractivity | 77.13400000000004 | RDKit |
