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Molecule
1-(4-Fluorophenyl)-4-Oxocyclohexanecarbonitrile
CAS: 56326-98-8 · C13H12FNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56326-98-8
- Molecular Formula
- C13H12FNO
- Molecular Mass
- 217.24 g/mol
Identifiers
CAS Registry Number
56326-98-8
SMILES
N#CC1(c2ccc(F)cc2)CCC(=O)CC1
InChI Key
FNWWTNNFZGBMEM-UHFFFAOYSA-N
InChI
InChI=1S/C13H12FNO/c14-11-3-1-10(2-4-11)13(9-15)7-5-12(16)6-8-13/h1-4H,5-8H2
Names and Synonyms
- 1-(4-Fluorophenyl)-4-Oxocyclohexanecarbonitrile Synonym
- Cyclohexanecarbonitrile, 1-(4-fluorophenyl)-4-oxo- Synonym
- 1-(4-Fluorophenyl)-4-oxocyclohexanecarbonitrile Synonym
- 4-Cyano-4-(4-fluorophenyl)cyclohexanone Synonym
- 4-Cyano-4-(4-fluorophenyl)cyclohexan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.24 g/mol | CAS Common Chemistry |
| 217.24299999999994 g/mol | RDKit | |
| 217.243 g/mol | RDKit | |
| Canonical SMILES | N#CC1(C2=CC=C(F)C=C2)CCC(=O)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12FNO/c14-11-3-1-10(2-4-11)13(9-15)7-5-12(16)6-8-13/h1-4H,5-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FNWWTNNFZGBMEM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80-84 °C | CAS Common Chemistry |
| Name | 1-(4-Fluorophenyl)-4-oxocyclohexanecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.86 Ų | RDKit |
| LogP | 2.7301800000000007 | RDKit |
| 2.7302 | RDKit | |
| 2.55 | chempirical lib | |
| Molar Refractivity | 57.16600000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 217.090292224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 217.24 g/mol. Edit any field — others recompute live.
