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Molecule
5-[(Trans,Trans)-4′-Ethyl[1,1′-Bicyclohexyl]-4-Yl]-1,2,3-Trifluorobenzene
CAS: 139215-80-8 · C20H27F3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 139215-80-8
- Molecular Formula
- C20H27F3
- Molecular Mass
- 324.43 g/mol
Identifiers
CAS Registry Number
139215-80-8
SMILES
CC[C@H]1CC[C@H]([C@H]2CC[C@H](c3cc(F)c(F)c(F)c3)CC2)CC1
InChI Key
DXFHMMVZUZLQFU-BIAGXBKMNA-N
InChI
InChI=1/C20H27F3/c1-2-13-3-5-14(6-4-13)15-7-9-16(10-8-15)17-11-18(21)20(23)19(22)12-17/h11-16H,2-10H2,1H3/t13-,14-,15-,16-
Names and Synonyms
- 5-[(Trans,Trans)-4′-Ethyl[1,1′-Bicyclohexyl]-4-Yl]-1,2,3-Trifluorobenzene Systematic Name
- Benzene, 5-[(trans,trans)-4′-ethyl[1,1′-bicyclohexyl]-4-yl]-1,2,3-trifluoro- Synonym
- Benzene, 5-(4′-ethyl[1,1′-bicyclohexyl]-4-yl)-1,2,3-trifluoro-, [trans(trans)]- Synonym
- 5-[(trans,trans)-4′-Ethyl[1,1′-bicyclohexyl]-4-yl]-1,2,3-trifluorobenzene Synonym
- CCP 2FFF Synonym
- 2-HHB(F,F)-F Synonym
- CCU-2-F Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 324.43 g/mol | CAS Common Chemistry |
| 324.4300000000001 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(C=C(F)C1F)C2CCC(CC2)C3CCC(CC)CC3 | CAS Common Chemistry |
| InChI | InChI=1/C20H27F3/c1-2-13-3-5-14(6-4-13)15-7-9-16(10-8-15)17-11-18(21)20(23)19(22)12-17/h11-16H,2-10H2,1H3/t13-,14-,15-,16- | CAS Common Chemistry |
| InChI Key | InChIKey=DXFHMMVZUZLQFU-BIAGXBKMNA-N | CAS Common Chemistry |
| Name | 5-[(trans,trans)-4′-Ethyl[1,1′-bicyclohexyl]-4-yl]-1,2,3-trifluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.594100000000005 | RDKit |
| 6.5941 | RDKit | |
| 7.11 | chempirical lib | |
| Molar Refractivity | 86.75400000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 324.206485524 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
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 324.43 g/mol. Edit any field — others recompute live.
