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3,4,5-Trifluoro-4′-(Trans-4-Propylcyclohexyl)-1,1′-Biphenyl
CAS: 132123-39-8 | C21H23F3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
132123-39-8
Molecular Formula:
C21H23F3
Molecular Mass:
332.41 g/mol
Names and Synonyms:
3,4,5-Trifluoro-4′-(Trans-4-Propylcyclohexyl)-1,1′-Biphenyl
1,1′-Biphenyl, 3,4,5-trifluoro-4′-(trans-4-propylcyclohexyl)-
1,1′-Biphenyl, 3,4,5-trifluoro-4′-(4-propylcyclohexyl)-, trans-
3,4,5-Trifluoro-4′-(trans-4-propylcyclohexyl)-1,1′-biphenyl
4-(trans-4-Propylcyclohexyl)-3′,4′,5′-trifluorobiphenyl
BCH 3F.F.F
4′-(trans-4-Propylcyclohexyl)-3,4,5-trifluorobiphenyl
3-HBB(F,F)-F
CPU 3F
trans-4-(4-Propylcyclohexyl)-3′,4′,5′-trifluoro-1,1′-biphenyl
Identifiers:
SMILES:
CCC[C@H]1CC[C@H](c2ccc(-c3cc(F)c(F)c(F)c3)cc2)CC1
InChI:
InChI=1/C21H23F3/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-12-19(22)21(24)20(23)13-18/h8-15H,2-7H2,1H3/t14-,15-
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 | 332.41 g/mol | CAS Common Chemistry |
| 332.40900000000005 g/mol | RDKit | |
| 332.175185396 g/mol | RDKit | |
| Canonical SMILES | FC1=CC(=CC(F)=C1F)C2=CC=C(C=C2)C3CCC(CCC)CC3 | CAS Common Chemistry |
| InChI | InChI=1/C21H23F3/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-12-19(22)21(24)20(23)13-18/h8-15H,2-7H2,1H3/t14-,15- | CAS Common Chemistry |
| InChI Key | InChIKey=RRKRBRVTKIRLHH-SHTZXODSNA-N | CAS Common Chemistry |
| Name | 3,4,5-Trifluoro-4′-(trans-4-propylcyclohexyl)-1,1′-biphenyl | CAS Common Chemistry |
| Heavy Atom Count | 24 | 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 | 6.8448000000000055 | RDKit |
| Molar Refractivity | 91.35900000000004 | RDKit |
