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4,4-Difluoro-N-[(1S)-3-Oxo-1-Phenylpropyl]Cyclohexanecarboxamide
CAS: 376348-78-6 | C16H19F2NO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
376348-78-6
Molecular Formula:
C16H19F2NO2
Molecular Mass:
295.33 g/mol
Names and Synonyms:
4,4-Difluoro-N-[(1S)-3-Oxo-1-Phenylpropyl]Cyclohexanecarboxamide
Cyclohexanecarboxamide, 4,4-difluoro-N-[(1S)-3-oxo-1-phenylpropyl]-
4,4-Difluoro-N-[(1S)-3-oxo-1-phenylpropyl]cyclohexanecarboxamide
4,4-Difluorocyclohexanecarboxylic acid N-((1S)-3-oxo-1-phenylpropyl)amide
(s)-4,4-Difluoro-n-(3-oxo-1-phenylpropyl)cyclohexanecarboxamide
Identifiers:
SMILES:
O=CC[C@H](N=C(O)C1CCC(F)(F)CC1)c1ccccc1
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
Key Properties
Melting Point
119.0 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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200 ppm
180
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120
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.33 g/mol | CAS Common Chemistry |
| 295.32899999999995 g/mol | RDKit | |
| 295.13838528800005 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 |
| Molar Refractivity | 76.83280000000005 | RDKit |
