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Molecule
4,4-Difluoro-N-[(1S)-3-Oxo-1-Phenylpropyl]Cyclohexanecarboxamide
CAS: 376348-78-6 · C16H19F2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 376348-78-6
- Molecular Formula
- C16H19F2NO2
- Molecular Mass
- 295.33 g/mol
Identifiers
CAS Registry Number
376348-78-6
SMILES
O=CC[C@H](N=C(O)C1CCC(F)(F)CC1)c1ccccc1
InChI Key
FCEMFOOGKQYYIR-AWEZNQCLSA-N
InChI
InChI=1S/C16H19F2NO2/c17-16(18)9-6-13(7-10-16)15(21)19-14(8-11-20)12-4-2-1-3-5-12/h1-5,11,13-14H,6-10H2,(H,19,21)/t14-/m0/s1
Names and Synonyms
- 4,4-Difluoro-N-[(1S)-3-Oxo-1-Phenylpropyl]Cyclohexanecarboxamide Systematic Name
- Cyclohexanecarboxamide, 4,4-difluoro-N-[(1S)-3-oxo-1-phenylpropyl]- Synonym
- 4,4-Difluoro-N-[(1S)-3-oxo-1-phenylpropyl]cyclohexanecarboxamide Synonym
- 4,4-Difluorocyclohexanecarboxylic acid N-((1S)-3-oxo-1-phenylpropyl)amide Synonym
- (s)-4,4-Difluoro-n-(3-oxo-1-phenylpropyl)cyclohexanecarboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.33 g/mol | CAS Common Chemistry |
| 295.32899999999995 g/mol | RDKit | |
| 295.329 g/mol | RDKit | |
| Canonical SMILES | O=CCC(NC(=O)C1CCC(F)(F)CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H19F2NO2/c17-16(18)9-6-13(7-10-16)15(21)19-14(8-11-20)12-4-2-1-3-5-12/h1-5,11,13-14H,6-10H2,(H,19,21)/t14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FCEMFOOGKQYYIR-AWEZNQCLSA-N | CAS Common Chemistry |
| Melting Point | 119.0 °C | CAS Common Chemistry |
| Name | 4,4-Difluoro-N-[(1S)-3-oxo-1-phenylpropyl]cyclohexanecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.66 Ų | RDKit |
| LogP | 4.098700000000003 | RDKit |
| 4.0987 | RDKit | |
| 3.96 | chempirical lib | |
| Molar Refractivity | 76.83280000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 295.13838528800005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 295.33 g/mol. Edit any field — others recompute live.
