Back to Search
Molecule
5-[Difluoro[(Trans,Trans)-4′-Propyl[1,1′-Bicyclohexyl]-4-Yl]Methoxy]-1,2,3-Trifluorobenzene
CAS: 208338-50-5 · C22H29F5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 208338-50-5
- Molecular Formula
- C22H29F5O
- Molecular Mass
- 404.46 g/mol
Identifiers
CAS Registry Number
208338-50-5
SMILES
CCC[C@H]1CC[C@H]([C@H]2CC[C@H](C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)CC1
InChI Key
QCRXXWNFJYKLHB-GARHLSDINA-N
InChI
InChI=1/C22H29F5O/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)22(26,27)28-18-12-19(23)21(25)20(24)13-18/h12-17H,2-11H2,1H3/t14-,15-,16-,17-
Names and Synonyms
- 5-[Difluoro[(Trans,Trans)-4′-Propyl[1,1′-Bicyclohexyl]-4-Yl]Methoxy]-1,2,3-Trifluorobenzene Synonym
- Benzene, 5-[difluoro[(trans,trans)-4′-propyl[1,1′-bicyclohexyl]-4-yl]methoxy]-1,2,3-trifluoro- Synonym
- 5-[Difluoro[(trans,trans)-4′-propyl[1,1′-bicyclohexyl]-4-yl]methoxy]-1,2,3-trifluorobenzene Synonym
- 3-HHXB(F,F)-F Synonym
- CCQU 3F Synonym
- 3-Cy-Cy-CFFO-Ph3-F Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 404.46 g/mol | CAS Common Chemistry |
| 404.4630000000002 g/mol | RDKit | |
| 404.463 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(OC(F)(F)C2CCC(CC2)C3CCC(CCC)CC3)C=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1/C22H29F5O/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)22(26,27)28-18-12-19(23)21(25)20(24)13-18/h12-17H,2-11H2,1H3/t14-,15-,16-,17- | CAS Common Chemistry |
| InChI Key | InChIKey=QCRXXWNFJYKLHB-GARHLSDINA-N | CAS Common Chemistry |
| Name | 5-[Difluoro[(trans,trans)-4′-propyl[1,1′-bicyclohexyl]-4-yl]methoxy]-1,2,3-trifluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 28 | 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 | 7.488400000000006 | RDKit |
| 7.4884 | RDKit | |
| 8.17 | chempirical lib | |
| Molar Refractivity | 97.69500000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 404.21385664800005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 404.46 g/mol. Edit any field — others recompute live.
