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Molecule
3,4-Difluoro-4′-(Trans-4-Propylcyclohexyl)-1,1′-Biphenyl
CAS: 85312-59-0 · C21H24F2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 85312-59-0
- Molecular Formula
- C21H24F2
- Molecular Mass
- 314.42 g/mol
Identifiers
CAS Registry Number
85312-59-0
SMILES
CCC[C@H]1CC[C@H](c2ccc(-c3ccc(F)c(F)c3)cc2)CC1
InChI Key
VULXHDGYVHCLLN-WKILWMFINA-N
InChI
InChI=1/C21H24F2/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19-12-13-20(22)21(23)14-19/h8-16H,2-7H2,1H3/t15-,16-
Names and Synonyms
- 3,4-Difluoro-4′-(Trans-4-Propylcyclohexyl)-1,1′-Biphenyl Systematic Name
- 1,1′-Biphenyl, 3,4-difluoro-4′-(trans-4-propylcyclohexyl)- Synonym
- 1,1′-Biphenyl, 3,4-difluoro-4′-(4-propylcyclohexyl)-, trans- Synonym
- 3,4-Difluoro-4′-(trans-4-propylcyclohexyl)-1,1′-biphenyl Synonym
- BCH 3F.F Synonym
- 3-HBB(F)-F Synonym
- 4-(trans-4-n-Propylcyclohexyl)-3′,4′-difluoro-1,1′-biphenyl Synonym
- CPG-3-F Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.42 g/mol | CAS Common Chemistry |
| 314.41900000000004 g/mol | RDKit | |
| 314.419 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.05 g/cm3 @ 80 °C | CAS Common Chemistry | |
| Canonical SMILES | FC=1C=CC(=CC1F)C2=CC=C(C=C2)C3CCC(CCC)CC3 | CAS Common Chemistry |
| InChI | InChI=1/C21H24F2/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19-12-13-20(22)21(23)14-19/h8-16H,2-7H2,1H3/t15-,16- | CAS Common Chemistry |
| InChI Key | InChIKey=VULXHDGYVHCLLN-WKILWMFINA-N | CAS Common Chemistry |
| Name | 3,4-Difluoro-4′-(trans-4-propylcyclohexyl)-1,1′-biphenyl | CAS Common Chemistry |
| Heavy Atom Count | 23 | 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 | 6.705700000000005 | RDKit |
| 6.7057 | RDKit | |
| 6.14 | chempirical lib | |
| Molar Refractivity | 91.40100000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 314.184607208 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 |
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200 ppm
180
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20
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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 = 314.42 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
