Back to Search
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
Names and Synonyms:
1-Butoxy-2,3-Difluoro-4-(Trans-4-Propylcyclohexyl)Benzene
Benzene, 1-butoxy-2,3-difluoro-4-(trans-4-propylcyclohexyl)-
1-Butoxy-2,3-difluoro-4-(trans-4-propylcyclohexyl)benzene
PCH 304FF
3-HB(2F,3F)-O4
CY-3-O4
CPFF3O4
3CWO4
Identifiers:
SMILES:
CCCCOc1ccc([C@H]2CC[C@H](CCC)CC2)c(F)c1F
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-
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 310.43 g/mol | CAS Common Chemistry |
| 310.42799999999994 g/mol | RDKit | |
| 310.210821956 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 |
| Molar Refractivity | 86.36800000000005 | RDKit |
