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4-Fluoro-4′-(Trans-4-Propylcyclohexyl)-1,1′-Biphenyl
CAS: 87260-24-0 | C21H25F
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87260-24-0
Molecular Formula:
C21H25F
Molecular Mass:
296.43 g/mol
Names and Synonyms:
4-Fluoro-4′-(Trans-4-Propylcyclohexyl)-1,1′-Biphenyl
1,1′-Biphenyl, 4-fluoro-4′-(trans-4-propylcyclohexyl)-
1,1′-Biphenyl, 4-fluoro-4′-(4-propylcyclohexyl)-, trans-
4-Fluoro-4′-(trans-4-propylcyclohexyl)-1,1′-biphenyl
4-(trans-4-n-Propylcyclohexyl)-4′-fluorobiphenyl
3-HBB-F
CPP-3-F
Identifiers:
SMILES:
CCC[C@H]1CC[C@H](c2ccc(-c3ccc(F)cc3)cc2)CC1
InChI:
InChI=1/C21H25F/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(22)15-13-20/h8-17H,2-7H2,1H3/t16-,17-
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 | 296.43 g/mol | CAS Common Chemistry |
| 296.4290000000001 g/mol | RDKit | |
| 296.19402902 g/mol | RDKit | |
| Canonical SMILES | FC=1C=CC(=CC1)C2=CC=C(C=C2)C3CCC(CCC)CC3 | CAS Common Chemistry |
| InChI | InChI=1/C21H25F/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(22)15-13-20/h8-17H,2-7H2,1H3/t16-,17- | CAS Common Chemistry |
| InChI Key | InChIKey=DYBQDZYHNOGWIK-QAQDUYKDNA-N | CAS Common Chemistry |
| Name | 4-Fluoro-4′-(trans-4-propylcyclohexyl)-1,1′-biphenyl | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.5666000000000055 | RDKit |
| Molar Refractivity | 91.44300000000005 | RDKit |
