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Molecule
1-Ethoxy-2,3-Difluoro-4-[(Trans,Trans)-4′-Propyl[1,1′-Bicyclohexyl]-4-Yl]Benzene
CAS: 123560-48-5 · C23H34F2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 123560-48-5
- Molecular Formula
- C23H34F2O
- Molecular Mass
- 364.52 g/mol
Identifiers
CAS Registry Number
123560-48-5
SMILES
CCC[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(OCC)c(F)c3F)CC2)CC1
InChI Key
CFJCNWQXOICKIF-VVPTUSLJNA-N
InChI
InChI=1/C23H34F2O/c1-3-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-15-21(26-4-2)23(25)22(20)24/h14-19H,3-13H2,1-2H3/t16-,17-,18-,19-
Names and Synonyms
- 1-Ethoxy-2,3-Difluoro-4-[(Trans,Trans)-4′-Propyl[1,1′-Bicyclohexyl]-4-Yl]Benzene Systematic Name
- Benzene, 1-ethoxy-2,3-difluoro-4-[(trans,trans)-4′-propyl[1,1′-bicyclohexyl]-4-yl]- Synonym
- Benzene, 1-ethoxy-2,3-difluoro-4-(4′-propyl[1,1′-bicyclohexyl]-4-yl)-, [trans(trans)]- Synonym
- 1-Ethoxy-2,3-difluoro-4-[(trans,trans)-4′-propyl[1,1′-bicyclohexyl]-4-yl]benzene Synonym
- CCP 302FF Synonym
- 3-HHB(2F,3F)-O2 Synonym
- CCY 3O2 Synonym
- CCPFF3O2 Synonym
- 3-Cy-Cy-Ph5-O2 Synonym
- 3CCWO2 Synonym
- 3CCYO2 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 364.52 g/mol | CAS Common Chemistry |
| 364.52000000000015 g/mol | RDKit | |
| Canonical SMILES | FC1=C(F)C(=CC=C1OCC)C2CCC(CC2)C3CCC(CCC)CC3 | CAS Common Chemistry |
| InChI | InChI=1/C23H34F2O/c1-3-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-15-21(26-4-2)23(25)22(20)24/h14-19H,3-13H2,1-2H3/t16-,17-,18-,19- | CAS Common Chemistry |
| InChI Key | InChIKey=CFJCNWQXOICKIF-VVPTUSLJNA-N | CAS Common Chemistry |
| Name | 1-Ethoxy-2,3-difluoro-4-[(trans,trans)-4′-propyl[1,1′-bicyclohexyl]-4-yl]benzene | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 7.2438000000000065 | RDKit |
| 7.2438 | RDKit | |
| 7.7 | chempirical lib | |
| Molar Refractivity | 102.58200000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7391 | RDKit |
| 0.74 | chempirical lib | |
| Exact Mass | 364.257772148 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
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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 = 364.52 g/mol. Edit any field — others recompute live.
