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Molecule
3,4,5-Trifluoro-4′-(Trans-4-Pentylcyclohexyl)-1,1′-Biphenyl
CAS: 137019-95-5 · C23H27F3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 137019-95-5
- Molecular Formula
- C23H27F3
- Molecular Mass
- 360.46 g/mol
Identifiers
CAS Registry Number
137019-95-5
SMILES
CCCCC[C@H]1CC[C@H](c2ccc(-c3cc(F)c(F)c(F)c3)cc2)CC1
InChI Key
PRYCYWMMSZSXBK-QAQDUYKDNA-N
InChI
InChI=1/C23H27F3/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/h10-17H,2-9H2,1H3/t16-,17-
Names and Synonyms
- 3,4,5-Trifluoro-4′-(Trans-4-Pentylcyclohexyl)-1,1′-Biphenyl Systematic Name
- 1,1′-Biphenyl, 3,4,5-trifluoro-4′-(trans-4-pentylcyclohexyl)- Synonym
- 1,1′-Biphenyl, 3,4,5-trifluoro-4′-(4-pentylcyclohexyl)-, trans- Synonym
- 3,4,5-Trifluoro-4′-(trans-4-pentylcyclohexyl)-1,1′-biphenyl Synonym
- 4-(trans-4-Pentylcyclohexyl)-3′,4′,5′-trifluorobiphenyl Synonym
- 5-HBB(F,F)-F Synonym
- CPU-5-F Synonym
- BCH-5F.F.F Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 360.46 g/mol | CAS Common Chemistry |
| 360.4630000000001 g/mol | RDKit | |
| 360.463 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.09 g/cm3 @ 80 °C | CAS Common Chemistry | |
| Canonical SMILES | FC1=CC(=CC(F)=C1F)C2=CC=C(C=C2)C3CCC(CCCCC)CC3 | CAS Common Chemistry |
| InChI | InChI=1/C23H27F3/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/h10-17H,2-9H2,1H3/t16-,17- | CAS Common Chemistry |
| InChI Key | InChIKey=PRYCYWMMSZSXBK-QAQDUYKDNA-N | CAS Common Chemistry |
| Name | 3,4,5-Trifluoro-4′-(trans-4-pentylcyclohexyl)-1,1′-biphenyl | 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 | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 7.625000000000006 | RDKit |
| 7.625 | RDKit | |
| 7.2 | chempirical lib | |
| Molar Refractivity | 100.59300000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4783 | RDKit |
| 0.48 | chempirical lib | |
| Exact Mass | 360.206485524 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
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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 = 360.46 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
