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Trans-4′-(3,4-Difluorophenyl)[1,1′-Bicyclohexyl]-4-One
CAS: 147622-85-3 | C18H22F2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
147622-85-3
Molecular Formula:
C18H22F2O
Molecular Mass:
292.37 g/mol
Names and Synonyms:
Trans-4′-(3,4-Difluorophenyl)[1,1′-Bicyclohexyl]-4-One
[1,1′-Bicyclohexyl]-4-one, 4′-(3,4-difluorophenyl)-, trans-
trans-4′-(3,4-Difluorophenyl)[1,1′-bicyclohexyl]-4-one
Identifiers:
SMILES:
O=C1CCC([C@H]2CC[C@H](c3ccc(F)c(F)c3)CC2)CC1
InChI:
InChI=1/C18H22F2O/c19-17-10-7-15(11-18(17)20)14-3-1-12(2-4-14)13-5-8-16(21)9-6-13/h7,10-14H,1-6,8-9H2/t12-,14-
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 | 292.37 g/mol | CAS Common Chemistry |
| 292.3690000000001 g/mol | RDKit | |
| 292.163871764 g/mol | RDKit | |
| Canonical SMILES | O=C1CCC(CC1)C2CCC(C3=CC=C(F)C(F)=C3)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C18H22F2O/c19-17-10-7-15(11-18(17)20)14-3-1-12(2-4-14)13-5-8-16(21)9-6-13/h7,10-14H,1-6,8-9H2/t12-,14- | CAS Common Chemistry |
| InChI Key | InChIKey=IUJMYVYPSSBPCX-MQMHXKEQNA-N | CAS Common Chemistry |
| Name | trans-4′-(3,4-Difluorophenyl)[1,1′-bicyclohexyl]-4-one | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.997900000000004 | RDKit |
| Molar Refractivity | 78.02200000000003 | RDKit |
