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4-(Trans-4-Pentylcyclohexyl)-1-Fluorobenzene
CAS: 76802-61-4 | C17H25F
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76802-61-4
Molecular Formula:
C17H25F
Molecular Mass:
248.39 g/mol
Names and Synonyms:
4-(Trans-4-Pentylcyclohexyl)-1-Fluorobenzene
Benzene, 1-fluoro-4-(trans-4-pentylcyclohexyl)-
Benzene, 1-fluoro-4-(4-pentylcyclohexyl)-, trans-
1-Fluoro-4-(trans-4-pentylcyclohexyl)benzene
trans-1-(p-Fluorophenyl)-4-pentylcyclohexane
4-(trans-4-Pentylcyclohexyl)-1-fluorobenzene
PCH 5F
5-HB-F
Identifiers:
SMILES:
CCCCC[C@H]1CC[C@H](c2ccc(F)cc2)CC1
InChI:
InChI=1/C17H25F/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(18)13-11-16/h10-15H,2-9H2,1H3/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 | 248.39 g/mol | CAS Common Chemistry |
| 248.38499999999996 g/mol | RDKit | |
| 248.19402902 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C=C1)C2CCC(CCCCC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C17H25F/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(18)13-11-16/h10-15H,2-9H2,1H3/t14-,15- | CAS Common Chemistry |
| InChI Key | InChIKey=VCIVJVKSOMDCMN-SHTZXODSNA-N | CAS Common Chemistry |
| Name | 4-(trans-4-Pentylcyclohexyl)-1-fluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.6798000000000055 | RDKit |
| Molar Refractivity | 75.24100000000006 | RDKit |
