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Molecule
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
Identifiers
CAS Registry Number
76802-61-4
SMILES
CCCCC[C@H]1CC[C@H](c2ccc(F)cc2)CC1
InChI Key
VCIVJVKSOMDCMN-SHTZXODSNA-N
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-
Names and Synonyms
- 4-(Trans-4-Pentylcyclohexyl)-1-Fluorobenzene Synonym
- Benzene, 1-fluoro-4-(trans-4-pentylcyclohexyl)- Synonym
- Benzene, 1-fluoro-4-(4-pentylcyclohexyl)-, trans- Synonym
- 1-Fluoro-4-(trans-4-pentylcyclohexyl)benzene Synonym
- trans-1-(p-Fluorophenyl)-4-pentylcyclohexane Synonym
- 4-(trans-4-Pentylcyclohexyl)-1-fluorobenzene Synonym
- PCH 5F Synonym
- 5-HB-F Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.39 g/mol | CAS Common Chemistry |
| 248.38499999999996 g/mol | RDKit | |
| 248.385 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 |
| 5.6798 | RDKit | |
| 5.6 | chempirical lib | |
| Molar Refractivity | 75.24100000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6471 | RDKit |
| 0.65 | chempirical lib | |
| Exact Mass | 248.19402902 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
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MW = 248.39 g/mol. Edit any field — others recompute live.
