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Molecule
1,2,3-Trifluoro-5-[(Trans,Trans)-4′-Pentyl[1,1′-Bicyclohexyl]-4-Yl]Benzene
CAS: 137644-54-3 · C23H33F3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 137644-54-3
- Molecular Formula
- C23H33F3
- Molecular Mass
- 366.51 g/mol
Identifiers
CAS Registry Number
137644-54-3
SMILES
CCCCC[C@H]1CC[C@H]([C@H]2CC[C@H](c3cc(F)c(F)c(F)c3)CC2)CC1
InChI Key
TXHFUCYJBLLNIG-VVPTUSLJNA-N
InChI
InChI=1/C23H33F3/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-21(24)23(26)22(25)15-20/h14-19H,2-13H2,1H3/t16-,17-,18-,19-
Names and Synonyms
- 1,2,3-Trifluoro-5-[(Trans,Trans)-4′-Pentyl[1,1′-Bicyclohexyl]-4-Yl]Benzene Synonym
- Benzene, 1,2,3-trifluoro-5-[(trans,trans)-4′-pentyl[1,1′-bicyclohexyl]-4-yl]- Synonym
- CCU-5-F Synonym
- Benzene, 1,2,3-trifluoro-5-(4′-pentyl[1,1′-bicyclohexyl]-4-yl)-, [trans(trans)]- Synonym
- 1,2,3-Trifluoro-5-[(trans,trans)-4′-pentyl[1,1′-bicyclohexyl]-4-yl]benzene Synonym
- CCP 5FFF Synonym
- 5-HHB(F,F)-F Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 366.51 g/mol | CAS Common Chemistry |
| 366.51100000000014 g/mol | RDKit | |
| 366.511 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.99 g/cm3 @ 80 °C | CAS Common Chemistry | |
| Canonical SMILES | FC=1C=C(C=C(F)C1F)C2CCC(CC2)C3CCC(CCCCC)CC3 | CAS Common Chemistry |
| InChI | InChI=1/C23H33F3/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-21(24)23(26)22(25)15-20/h14-19H,2-13H2,1H3/t16-,17-,18-,19- | CAS Common Chemistry |
| InChI Key | InChIKey=TXHFUCYJBLLNIG-VVPTUSLJNA-N | CAS Common Chemistry |
| Name | 1,2,3-Trifluoro-5-[(trans,trans)-4′-pentyl[1,1′-bicyclohexyl]-4-yl]benzene | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 7.764400000000006 | RDKit |
| 7.7644 | RDKit | |
| 8.28 | chempirical lib | |
| Molar Refractivity | 100.60500000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7391 | RDKit |
| 0.74 | chempirical lib | |
| Exact Mass | 366.253435716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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4
3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 366.51 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C23H33F3.
