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Molecule
1,2-Difluoro-4-[(Trans,Trans)-4′-Pentyl[1,1′-Bicyclohexyl]-4-Yl]Benzene
CAS: 118164-51-5 · C23H34F2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 118164-51-5
- Molecular Formula
- C23H34F2
- Molecular Mass
- 348.52 g/mol
Identifiers
CAS Registry Number
118164-51-5
SMILES
CCCCC[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(F)c(F)c3)CC2)CC1
InChI Key
YDVUSMRUBCJGAV-UBBSCCEANA-N
InChI
InChI=1/C23H34F2/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21-14-15-22(24)23(25)16-21/h14-20H,2-13H2,1H3/t17-,18-,19-,20-
Names and Synonyms
- 1,2-Difluoro-4-[(Trans,Trans)-4′-Pentyl[1,1′-Bicyclohexyl]-4-Yl]Benzene Synonym
- Benzene, 1,2-difluoro-4-[(trans,trans)-4′-pentyl[1,1′-bicyclohexyl]-4-yl]- Synonym
- Benzene, 1,2-difluoro-4-(4′-pentyl[1,1′-bicyclohexyl]-4-yl)-, [trans(trans)]- Synonym
- 1,2-Difluoro-4-[(trans,trans)-4′-pentyl[1,1′-bicyclohexyl]-4-yl]benzene Synonym
- 4-[trans-4-(trans-4-Pentylcyclohexyl)cyclohexyl]-1,2-difluorobenzene Synonym
- 5-HHB(F)-F Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 348.52 g/mol | CAS Common Chemistry |
| 348.52100000000013 g/mol | RDKit | |
| 348.521 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.98 g/cm3 @ 80 °C | CAS Common Chemistry | |
| Canonical SMILES | FC1=CC=C(C=C1F)C2CCC(CC2)C3CCC(CCCCC)CC3 | CAS Common Chemistry |
| InChI | InChI=1/C23H34F2/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21-14-15-22(24)23(25)16-21/h14-20H,2-13H2,1H3/t17-,18-,19-,20- | CAS Common Chemistry |
| InChI Key | InChIKey=YDVUSMRUBCJGAV-UBBSCCEANA-N | CAS Common Chemistry |
| Name | 1,2-Difluoro-4-[(trans,trans)-4′-pentyl[1,1′-bicyclohexyl]-4-yl]benzene | CAS Common Chemistry |
| Heavy Atom Count | 25 | 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 | 7.625300000000006 | RDKit |
| 7.6253 | RDKit | |
| 7.99 | chempirical lib | |
| Molar Refractivity | 100.64700000000008 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7391 | RDKit |
| 0.74 | chempirical lib | |
| Exact Mass | 348.262857528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 348.52 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
