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Molecule
4,4-Difluoro-N-[(1S)-3-Hydroxy-1-Phenylpropyl]Cyclohexanecarboxamide
CAS: 376348-77-5 · C16H21F2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 376348-77-5
- Molecular Formula
- C16H21F2NO2
- Molecular Mass
- 297.34 g/mol
Identifiers
CAS Registry Number
376348-77-5
SMILES
OCC[C@H](N=C(O)C1CCC(F)(F)CC1)c1ccccc1
InChI Key
OOIJZFMUKIGIRX-AWEZNQCLSA-N
InChI
InChI=1S/C16H21F2NO2/c17-16(18)9-6-13(7-10-16)15(21)19-14(8-11-20)12-4-2-1-3-5-12/h1-5,13-14,20H,6-11H2,(H,19,21)/t14-/m0/s1
Names and Synonyms
- 4,4-Difluoro-N-[(1S)-3-Hydroxy-1-Phenylpropyl]Cyclohexanecarboxamide Systematic Name
- Cyclohexanecarboxamide, 4,4-difluoro-N-[(1S)-3-hydroxy-1-phenylpropyl]- Synonym
- 4,4-Difluoro-N-[(1S)-3-hydroxy-1-phenylpropyl]cyclohexanecarboxamide Synonym
- 4,4-Difluoro-N-((1S)-3-hydroxy-1-phenylpropyl)cyclohexanecarboxamide Synonym
- UK 453465 Synonym
- (S)-4,4-Difluoro-N-(3-hydroxy-1-phenylpropyl)cyclohexanecarboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.34 g/mol | CAS Common Chemistry |
| 297.3449999999999 g/mol | RDKit | |
| 297.345 g/mol | RDKit | |
| Canonical SMILES | O=C(NC(C=1C=CC=CC1)CCO)C2CCC(F)(F)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H21F2NO2/c17-16(18)9-6-13(7-10-16)15(21)19-14(8-11-20)12-4-2-1-3-5-12/h1-5,13-14,20H,6-11H2,(H,19,21)/t14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OOIJZFMUKIGIRX-AWEZNQCLSA-N | CAS Common Chemistry |
| Melting Point | 119.2 °C | CAS Common Chemistry |
| Name | 4,4-Difluoro-N-[(1S)-3-hydroxy-1-phenylpropyl]cyclohexanecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.82000000000001 Ų | RDKit |
| 52.82 Ų | RDKit | |
| LogP | 3.892100000000003 | RDKit |
| 3.8921 | RDKit | |
| 4.26 | chempirical lib | |
| Molar Refractivity | 77.85460000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 297.15403535200005 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 = 297.34 g/mol. Edit any field — others recompute live.
