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Molecule
1-Butoxy-2,3-Difluoro-4-(Trans-4-Propylcyclohexyl)Benzene
CAS: 208709-55-1 · C19H28F2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 208709-55-1
- Molecular Formula
- C19H28F2O
- Molecular Mass
- 310.43 g/mol
Identifiers
CAS Registry Number
208709-55-1
SMILES
CCCCOc1ccc([C@H]2CC[C@H](CCC)CC2)c(F)c1F
InChI Key
KYNDSYARZOJNCG-SHTZXODSNA-N
InChI
InChI=1/C19H28F2O/c1-3-5-13-22-17-12-11-16(18(20)19(17)21)15-9-7-14(6-4-2)8-10-15/h11-12,14-15H,3-10,13H2,1-2H3/t14-,15-
Names and Synonyms
- 1-Butoxy-2,3-Difluoro-4-(Trans-4-Propylcyclohexyl)Benzene Synonym
- Benzene, 1-butoxy-2,3-difluoro-4-(trans-4-propylcyclohexyl)- Synonym
- 1-Butoxy-2,3-difluoro-4-(trans-4-propylcyclohexyl)benzene Synonym
- PCH 304FF Synonym
- 3-HB(2F,3F)-O4 Synonym
- CY-3-O4 Synonym
- CPFF3O4 Synonym
- 3CWO4 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 310.43 g/mol | CAS Common Chemistry |
| 310.42799999999994 g/mol | RDKit | |
| 310.428 g/mol | RDKit | |
| Canonical SMILES | FC1=C(F)C(=CC=C1OCCCC)C2CCC(CCC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C19H28F2O/c1-3-5-13-22-17-12-11-16(18(20)19(17)21)15-9-7-14(6-4-2)8-10-15/h11-12,14-15H,3-10,13H2,1-2H3/t14-,15- | CAS Common Chemistry |
| InChI Key | InChIKey=KYNDSYARZOJNCG-SHTZXODSNA-N | CAS Common Chemistry |
| Name | 1-Butoxy-2,3-difluoro-4-(trans-4-propylcyclohexyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 6.217600000000005 | RDKit |
| 6.2176 | RDKit | |
| 6.38 | chempirical lib | |
| Molar Refractivity | 86.36800000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6842 | RDKit |
| 0.68 | chempirical lib | |
| Exact Mass | 310.210821956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 310.43 g/mol. Edit any field — others recompute live.
