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[3-Fluoro-4-(4-Morpholinyl)Phenyl]Carbamic Acid Phenylmethyl Ester
CAS: 168828-81-7 | C18H19FN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
168828-81-7
Molecular Formula:
C18H19FN2O3
Molecular Mass:
330.36 g/mol
Names and Synonyms:
[3-Fluoro-4-(4-Morpholinyl)Phenyl]Carbamic Acid Phenylmethyl Ester
Carbamic acid, N-[3-fluoro-4-(4-morpholinyl)phenyl]-, phenylmethyl ester
Carbamic acid, [3-fluoro-4-(4-morpholinyl)phenyl]-, phenylmethyl ester
N-Benzyloxycarbonyl-3-fluoro-4-morpholinoaniline
[3-Fluoro-4-(4-morpholinyl)phenyl]carbamic acid phenylmethyl ester
Benzyl 3-fluoro-4-(4-morpholinyl)phenylcarbamate
N-(Benzyloxycarbonyl)-3-fluoro-4-(4-morpholinyl)aniline
(3-Fluoro-4-morpholin-4-ylphenyl)carbamic acid benzyl ester
Identifiers:
SMILES:
OC(=Nc1ccc(N2CCOCC2)c(F)c1)OCc1ccccc1
InChI:
InChI=1S/C18H19FN2O3/c19-16-12-15(6-7-17(16)21-8-10-23-11-9-21)20-18(22)24-13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,20,22)
Key Properties
Melting Point
122.5-123.7 °C @ Solvent: Acetone, Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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20
0 ppm
| 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 | 330.36 g/mol | CAS Common Chemistry |
| 330.359 g/mol | RDKit | |
| 330.13797068800005 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC2=CC=C(C(F)=C2)N3CCOCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H19FN2O3/c19-16-12-15(6-7-17(16)21-8-10-23-11-9-21)20-18(22)24-13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,20,22) | CAS Common Chemistry |
| InChI Key | InChIKey=XKGUZGHMWUIYDR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122.5-123.7 °C @ Solvent: Acetone, Water | CAS Common Chemistry |
| Name | [3-Fluoro-4-(4-morpholinyl)phenyl]carbamic acid phenylmethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.290000000000006 Ų | RDKit |
| LogP | 3.4246000000000025 | RDKit |
| Molar Refractivity | 90.38680000000004 | RDKit |
