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1-[(Trans,Trans)-4′-Propyl[1,1′-Bicyclohexyl]-4-Yl]-4-(Trifluoromethoxy)Benzene
CAS: 133937-72-1 | C22H31F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
133937-72-1
Molecular Formula:
C22H31F3O
Molecular Mass:
368.48 g/mol
Names and Synonyms:
1-[(Trans,Trans)-4′-Propyl[1,1′-Bicyclohexyl]-4-Yl]-4-(Trifluoromethoxy)Benzene
Benzene, 1-[(trans,trans)-4′-propyl[1,1′-bicyclohexyl]-4-yl]-4-(trifluoromethoxy)-
Benzene, 1-(4′-propyl[1,1′-bicyclohexyl]-4-yl)-4-(trifluoromethoxy)-, [trans(trans)]-
1-[(trans,trans)-4′-Propyl[1,1′-bicyclohexyl]-4-yl]-4-(trifluoromethoxy)benzene
p-[trans-4-(trans-4-Propylcyclohexyl)cyclohexyl]trifluoromethoxybenzene
4-[trans-4-(trans-4-Propylcyclohexyl)cyclohexyl]-1-trifluoromethoxybenzene
CCP 3OCF3
3-HHB-OCF3
CCP-3-OT
Identifiers:
SMILES:
CCC[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChI:
InChI=1/C22H31F3O/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(15-13-20)26-22(23,24)25/h12-19H,2-11H2,1H3/t16-,17-,18-,19-
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 | 368.48 g/mol | CAS Common Chemistry |
| 368.4830000000002 g/mol | RDKit | |
| 368.23270027200005 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)OC1=CC=C(C=C1)C2CCC(CC2)C3CCC(CCC)CC3 | CAS Common Chemistry |
| InChI | InChI=1/C22H31F3O/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(15-13-20)26-22(23,24)25/h12-19H,2-11H2,1H3/t16-,17-,18-,19- | CAS Common Chemistry |
| InChI Key | InChIKey=AJQMFUYBFQQAKA-VVPTUSLJNA-N | CAS Common Chemistry |
| Name | 1-[(trans,trans)-4′-Propyl[1,1′-bicyclohexyl]-4-yl]-4-(trifluoromethoxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 26 | 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 | 7.465500000000006 | RDKit |
| Molar Refractivity | 98.18000000000008 | RDKit |
