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2,3′,4′,5′-Tetrafluoro-4-(Trans-4-Propylcyclohexyl)-1,1′-Biphenyl
CAS: 173837-35-9 | C21H22F4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
173837-35-9
Molecular Formula:
C21H22F4
Molecular Mass:
350.40 g/mol
Names and Synonyms:
2,3′,4′,5′-Tetrafluoro-4-(Trans-4-Propylcyclohexyl)-1,1′-Biphenyl
1,1′-Biphenyl, 2,3′,4′,5′-tetrafluoro-4-(trans-4-propylcyclohexyl)-
1,1′-Biphenyl, 2,3′,4′,5′-tetrafluoro-4-(4-propylcyclohexyl)-, trans-
2,3′,4′,5′-Tetrafluoro-4-(trans-4-propylcyclohexyl)-1,1′-biphenyl
CGU 3F
3-HB(F)B(F,F)-F
trans-4-(4-Propylcyclohexyl)-2,3′,4′,5′-tetrafluoro-1,1′-biphenyl
Identifiers:
SMILES:
CCC[C@H]1CC[C@H](c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)CC1
InChI:
InChI=1/C21H22F4/c1-2-3-13-4-6-14(7-5-13)15-8-9-17(18(22)10-15)16-11-19(23)21(25)20(24)12-16/h8-14H,2-7H2,1H3/t13-,14-
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 | 350.40 g/mol | CAS Common Chemistry |
| 350.39900000000006 g/mol | RDKit | |
| 350.165763584 g/mol | RDKit | |
| Canonical SMILES | FC1=CC(=CC(F)=C1F)C2=CC=C(C=C2F)C3CCC(CCC)CC3 | CAS Common Chemistry |
| InChI | InChI=1/C21H22F4/c1-2-3-13-4-6-14(7-5-13)15-8-9-17(18(22)10-15)16-11-19(23)21(25)20(24)12-16/h8-14H,2-7H2,1H3/t13-,14- | CAS Common Chemistry |
| InChI Key | InChIKey=AYFPNRLYKGMWJN-HDJSIYSDNA-N | CAS Common Chemistry |
| Name | 2,3′,4′,5′-Tetrafluoro-4-(trans-4-propylcyclohexyl)-1,1′-biphenyl | CAS Common Chemistry |
| Heavy Atom Count | 25 | 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 | 6.983900000000005 | RDKit |
| Molar Refractivity | 91.31700000000004 | RDKit |
