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Molecule
1-[(Trans,Trans)-4′-Ethyl[1,1′-Bicyclohexyl]-4-Yl]-4-(Trifluoromethoxy)Benzene
CAS: 135734-59-7 · C21H29F3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 135734-59-7
- Molecular Formula
- C21H29F3O
- Molecular Mass
- 354.46 g/mol
Identifiers
CAS Registry Number
135734-59-7
SMILES
CC[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChI Key
PBIFTROFCZATFC-OPMHRUBENA-N
InChI
InChI=1/C21H29F3O/c1-2-15-3-5-16(6-4-15)17-7-9-18(10-8-17)19-11-13-20(14-12-19)25-21(22,23)24/h11-18H,2-10H2,1H3/t15-,16-,17-,18-
Names and Synonyms
- 1-[(Trans,Trans)-4′-Ethyl[1,1′-Bicyclohexyl]-4-Yl]-4-(Trifluoromethoxy)Benzene Systematic Name
- CCP 2OCF3 Synonym
- Benzene, 1-[(trans,trans)-4′-ethyl[1,1′-bicyclohexyl]-4-yl]-4-(trifluoromethoxy)- Synonym
- Benzene, 1-(4′-ethyl[1,1′-bicyclohexyl]-4-yl)-4-(trifluoromethoxy)-, [trans(trans)]- Synonym
- 1-[(trans,trans)-4′-Ethyl[1,1′-bicyclohexyl]-4-yl]-4-(trifluoromethoxy)benzene Synonym
- p-[trans-4-(trans-4-Ethylcyclohexyl)cyclohexyl]trifluoromethoxybenzene Synonym
- 4-[trans-4-(trans-4-Ethylcyclohexyl)cyclohexyl]-1-trifluoromethoxybenzene Synonym
- 2-HHB-OCF3 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 354.46 g/mol | CAS Common Chemistry |
| 354.4560000000002 g/mol | RDKit | |
| 354.456 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)OC1=CC=C(C=C1)C2CCC(CC2)C3CCC(CC)CC3 | CAS Common Chemistry |
| InChI | InChI=1/C21H29F3O/c1-2-15-3-5-16(6-4-15)17-7-9-18(10-8-17)19-11-13-20(14-12-19)25-21(22,23)24/h11-18H,2-10H2,1H3/t15-,16-,17-,18- | CAS Common Chemistry |
| InChI Key | InChIKey=PBIFTROFCZATFC-OPMHRUBENA-N | CAS Common Chemistry |
| Name | 1-[(trans,trans)-4′-Ethyl[1,1′-bicyclohexyl]-4-yl]-4-(trifluoromethoxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 7.0754000000000055 | RDKit |
| 7.0754 | RDKit | |
| 7.21 | chempirical lib | |
| Molar Refractivity | 93.56300000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 354.21705020800005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
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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.
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MW = 354.46 g/mol. Edit any field — others recompute live.
