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Molecule
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
Identifiers
CAS Registry Number
133937-72-1
SMILES
CCC[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChI Key
AJQMFUYBFQQAKA-VVPTUSLJNA-N
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-
Names and Synonyms
- 1-[(Trans,Trans)-4′-Propyl[1,1′-Bicyclohexyl]-4-Yl]-4-(Trifluoromethoxy)Benzene Synonym
- Benzene, 1-[(trans,trans)-4′-propyl[1,1′-bicyclohexyl]-4-yl]-4-(trifluoromethoxy)- Synonym
- Benzene, 1-(4′-propyl[1,1′-bicyclohexyl]-4-yl)-4-(trifluoromethoxy)-, [trans(trans)]- Synonym
- 1-[(trans,trans)-4′-Propyl[1,1′-bicyclohexyl]-4-yl]-4-(trifluoromethoxy)benzene Synonym
- p-[trans-4-(trans-4-Propylcyclohexyl)cyclohexyl]trifluoromethoxybenzene Synonym
- 4-[trans-4-(trans-4-Propylcyclohexyl)cyclohexyl]-1-trifluoromethoxybenzene Synonym
- CCP 3OCF3 Synonym
- 3-HHB-OCF3 Synonym
- CCP-3-OT Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 368.48 g/mol | CAS Common Chemistry |
| 368.4830000000002 g/mol | RDKit | |
| 368.483 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 |
| 7.4655 | RDKit | |
| 7.6 | chempirical lib | |
| Molar Refractivity | 98.18000000000008 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 368.23270027200005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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.
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MW = 368.48 g/mol. Edit any field — others recompute live.
