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Molecule
Trans-4-(3,4,5-Trifluorophenyl)-Trans-4′-Propylbicyclohexane
CAS: 131819-23-3 · C21H29F3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 131819-23-3
- Molecular Formula
- C21H29F3
- Molecular Mass
- 338.46 g/mol
Identifiers
CAS Registry Number
131819-23-3
SMILES
CCC[C@H]1CC[C@H]([C@H]2CC[C@H](c3cc(F)c(F)c(F)c3)CC2)CC1
InChI Key
FEWMLRARKGRCCE-GARHLSDINA-N
InChI
InChI=1/C21H29F3/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-12-19(22)21(24)20(23)13-18/h12-17H,2-11H2,1H3/t14-,15-,16-,17-
Names and Synonyms
- Trans-4-(3,4,5-Trifluorophenyl)-Trans-4′-Propylbicyclohexane Systematic Name
- Benzene, 1,2,3-trifluoro-5-[(trans,trans)-4′-propyl[1,1′-bicyclohexyl]-4-yl]- Synonym
- Benzene, 1,2,3-trifluoro-5-(4′-propyl[1,1′-bicyclohexyl]-4-yl)-, [trans(trans)]- Synonym
- 1,2,3-Trifluoro-5-[(trans,trans)-4′-propyl[1,1′-bicyclohexyl]-4-yl]benzene Synonym
- CCP 3FFF Synonym
- trans-4-(3,4,5-Trifluorophenyl)-trans-4′-propylbicyclohexane Synonym
- 3-HHB(F,F)-F Synonym
- CCU-3-F Synonym
- trans,trans-4-(3,4,5-Trifluorophenyl)-4′-propyl-1,1′-bicyclohexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 338.46 g/mol | CAS Common Chemistry |
| 338.45700000000016 g/mol | RDKit | |
| 338.457 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.08 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | FC=1C=C(C=C(F)C1F)C2CCC(CC2)C3CCC(CCC)CC3 | CAS Common Chemistry |
| InChI | InChI=1/C21H29F3/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-12-19(22)21(24)20(23)13-18/h12-17H,2-11H2,1H3/t14-,15-,16-,17- | CAS Common Chemistry |
| InChI Key | InChIKey=FEWMLRARKGRCCE-GARHLSDINA-N | CAS Common Chemistry |
| Name | trans-4-(3,4,5-Trifluorophenyl)-trans-4′-propylbicyclohexane | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.984200000000006 | RDKit |
| 6.9842 | RDKit | |
| 7.5 | chempirical lib | |
| Molar Refractivity | 91.37100000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 338.222135588 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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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 = 338.46 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
