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4-Ethoxy-2,3-Difluoro-4′-(Trans-4-Propylcyclohexyl)-1,1′-Biphenyl
CAS: 189750-98-9 | C23H28F2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
189750-98-9
Molecular Formula:
C23H28F2O
Molecular Mass:
358.47 g/mol
Names and Synonyms:
4-Ethoxy-2,3-Difluoro-4′-(Trans-4-Propylcyclohexyl)-1,1′-Biphenyl
1,1′-Biphenyl, 4-ethoxy-2,3-difluoro-4′-(trans-4-propylcyclohexyl)-
1,1′-Biphenyl, 4-ethoxy-2,3-difluoro-4′-(4-propylcyclohexyl)-, trans-
4-Ethoxy-2,3-difluoro-4′-(trans-4-propylcyclohexyl)-1,1′-biphenyl
CPY 3O2
3-HBB(2F,3F)-O2
3-Cy-Ph-Ph5-O2
CPPFF3O2
3-Cy-phenyl-Ph5-O2
3CPWO2
Identifiers:
SMILES:
CCC[C@H]1CC[C@H](c2ccc(-c3ccc(OCC)c(F)c3F)cc2)CC1
InChI:
InChI=1/C23H28F2O/c1-3-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-15-21(26-4-2)23(25)22(20)24/h10-17H,3-9H2,1-2H3/t16-,17-
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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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 | 358.47 g/mol | CAS Common Chemistry |
| 358.4720000000001 g/mol | RDKit | |
| 358.210821956 g/mol | RDKit | |
| Canonical SMILES | FC=1C(OCC)=CC=C(C1F)C=2C=CC(=CC2)C3CCC(CCC)CC3 | CAS Common Chemistry |
| InChI | InChI=1/C23H28F2O/c1-3-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-15-21(26-4-2)23(25)22(20)24/h10-17H,3-9H2,1-2H3/t16-,17- | CAS Common Chemistry |
| InChI Key | InChIKey=IBFAIOMGVHPWRQ-QAQDUYKDNA-N | CAS Common Chemistry |
| Name | 4-Ethoxy-2,3-difluoro-4′-(trans-4-propylcyclohexyl)-1,1′-biphenyl | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 7.104400000000005 | RDKit |
| Molar Refractivity | 102.57000000000005 | RDKit |
