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Molecule
4-Fluoro-4′-(Trans-4-Propylcyclohexyl)-1,1′-Biphenyl
CAS: 87260-24-0 · C21H25F
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 87260-24-0
- Molecular Formula
- C21H25F
- Molecular Mass
- 296.43 g/mol
Identifiers
CAS Registry Number
87260-24-0
SMILES
CCC[C@H]1CC[C@H](c2ccc(-c3ccc(F)cc3)cc2)CC1
InChI Key
DYBQDZYHNOGWIK-QAQDUYKDNA-N
InChI
InChI=1/C21H25F/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(22)15-13-20/h8-17H,2-7H2,1H3/t16-,17-
Names and Synonyms
- 4-Fluoro-4′-(Trans-4-Propylcyclohexyl)-1,1′-Biphenyl Systematic Name
- 1,1′-Biphenyl, 4-fluoro-4′-(trans-4-propylcyclohexyl)- Synonym
- 1,1′-Biphenyl, 4-fluoro-4′-(4-propylcyclohexyl)-, trans- Synonym
- 4-Fluoro-4′-(trans-4-propylcyclohexyl)-1,1′-biphenyl Synonym
- 4-(trans-4-n-Propylcyclohexyl)-4′-fluorobiphenyl Synonym
- 3-HBB-F Synonym
- CPP-3-F Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.43 g/mol | CAS Common Chemistry |
| 296.4290000000001 g/mol | RDKit | |
| 296.429 g/mol | RDKit | |
| Canonical SMILES | FC=1C=CC(=CC1)C2=CC=C(C=C2)C3CCC(CCC)CC3 | CAS Common Chemistry |
| InChI | InChI=1/C21H25F/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(22)15-13-20/h8-17H,2-7H2,1H3/t16-,17- | CAS Common Chemistry |
| InChI Key | InChIKey=DYBQDZYHNOGWIK-QAQDUYKDNA-N | CAS Common Chemistry |
| Name | 4-Fluoro-4′-(trans-4-propylcyclohexyl)-1,1′-biphenyl | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.5666000000000055 | RDKit |
| 6.5666 | RDKit | |
| Molar Refractivity | 91.44300000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 296.19402902 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 296.43 g/mol. Edit any field — others recompute live.
