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Molecule
3,4,5-Trifluoro-4′-(Trans-4-Propylcyclohexyl)-1,1′-Biphenyl
CAS: 132123-39-8 · C21H23F3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 132123-39-8
- Molecular Formula
- C21H23F3
- Molecular Mass
- 332.41 g/mol
Identifiers
CAS Registry Number
132123-39-8
SMILES
CCC[C@H]1CC[C@H](c2ccc(-c3cc(F)c(F)c(F)c3)cc2)CC1
InChI Key
RRKRBRVTKIRLHH-SHTZXODSNA-N
InChI
InChI=1/C21H23F3/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/h8-15H,2-7H2,1H3/t14-,15-
Names and Synonyms
- 3,4,5-Trifluoro-4′-(Trans-4-Propylcyclohexyl)-1,1′-Biphenyl Systematic Name
- 1,1′-Biphenyl, 3,4,5-trifluoro-4′-(trans-4-propylcyclohexyl)- Synonym
- 1,1′-Biphenyl, 3,4,5-trifluoro-4′-(4-propylcyclohexyl)-, trans- Synonym
- 3,4,5-Trifluoro-4′-(trans-4-propylcyclohexyl)-1,1′-biphenyl Synonym
- 4-(trans-4-Propylcyclohexyl)-3′,4′,5′-trifluorobiphenyl Synonym
- BCH 3F.F.F Synonym
- 4′-(trans-4-Propylcyclohexyl)-3,4,5-trifluorobiphenyl Synonym
- 3-HBB(F,F)-F Synonym
- CPU 3F Synonym
- trans-4-(4-Propylcyclohexyl)-3′,4′,5′-trifluoro-1,1′-biphenyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 332.41 g/mol | CAS Common Chemistry |
| 332.40900000000005 g/mol | RDKit | |
| 332.409 g/mol | RDKit | |
| Canonical SMILES | FC1=CC(=CC(F)=C1F)C2=CC=C(C=C2)C3CCC(CCC)CC3 | CAS Common Chemistry |
| InChI | InChI=1/C21H23F3/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/h8-15H,2-7H2,1H3/t14-,15- | CAS Common Chemistry |
| InChI Key | InChIKey=RRKRBRVTKIRLHH-SHTZXODSNA-N | CAS Common Chemistry |
| Name | 3,4,5-Trifluoro-4′-(trans-4-propylcyclohexyl)-1,1′-biphenyl | 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 | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.8448000000000055 | RDKit |
| 6.8448 | RDKit | |
| 6.42 | chempirical lib | |
| Molar Refractivity | 91.35900000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 332.175185396 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 332.41 g/mol. Edit any field — others recompute live.
