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Molecule
1-Ethoxy-2,3-Difluoro-4-(Trans-4-Propylcyclohexyl)Benzene
CAS: 174350-05-1 · C17H24F2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 174350-05-1
- Molecular Formula
- C17H24F2O
- Molecular Mass
- 282.37 g/mol
Identifiers
CAS Registry Number
174350-05-1
SMILES
CCC[C@H]1CC[C@H](c2ccc(OCC)c(F)c2F)CC1
InChI Key
BOAHGIPRRKDVQY-JOCQHMNTNA-N
InChI
InChI=1/C17H24F2O/c1-3-5-12-6-8-13(9-7-12)14-10-11-15(20-4-2)17(19)16(14)18/h10-13H,3-9H2,1-2H3/t12-,13-
Names and Synonyms
- 1-Ethoxy-2,3-Difluoro-4-(Trans-4-Propylcyclohexyl)Benzene Synonym
- Benzene, 1-ethoxy-2,3-difluoro-4-(trans-4-propylcyclohexyl)- Synonym
- Benzene, 1-ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)-, trans- Synonym
- 1-Ethoxy-2,3-difluoro-4-(trans-4-propylcyclohexyl)benzene Synonym
- PCH 302FF Synonym
- 3-HB(2F,3F)-O2 Synonym
- CY 3O2 Synonym
- 3-Cy-Ph5-O2 Synonym
- CPFF3O2 Synonym
- 3CWO2 Synonym
- 3CYO2 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.37 g/mol | CAS Common Chemistry |
| 282.374 g/mol | RDKit | |
| Canonical SMILES | FC1=C(F)C(=CC=C1OCC)C2CCC(CCC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C17H24F2O/c1-3-5-12-6-8-13(9-7-12)14-10-11-15(20-4-2)17(19)16(14)18/h10-13H,3-9H2,1-2H3/t12-,13- | CAS Common Chemistry |
| InChI Key | InChIKey=BOAHGIPRRKDVQY-JOCQHMNTNA-N | CAS Common Chemistry |
| Name | 1-Ethoxy-2,3-difluoro-4-(trans-4-propylcyclohexyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 5.437400000000005 | RDKit |
| 5.4374 | RDKit | |
| 5.6 | chempirical lib | |
| Molar Refractivity | 77.13400000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6471 | RDKit |
| 0.65 | chempirical lib | |
| Exact Mass | 282.179521828 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 = 282.37 g/mol. Edit any field — others recompute live.
