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Molecule
[3-Fluoro-4-(4-Morpholinyl)Phenyl]Carbamic Acid Phenylmethyl Ester
CAS: 168828-81-7 · C18H19FN2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 168828-81-7
- Molecular Formula
- C18H19FN2O3
- Molecular Mass
- 330.36 g/mol
Identifiers
CAS Registry Number
168828-81-7
SMILES
OC(=Nc1ccc(N2CCOCC2)c(F)c1)OCc1ccccc1
InChI Key
XKGUZGHMWUIYDR-UHFFFAOYSA-N
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)
Names and Synonyms
- [3-Fluoro-4-(4-Morpholinyl)Phenyl]Carbamic Acid Phenylmethyl Ester Systematic Name
- Carbamic acid, N-[3-fluoro-4-(4-morpholinyl)phenyl]-, phenylmethyl ester Synonym
- Carbamic acid, [3-fluoro-4-(4-morpholinyl)phenyl]-, phenylmethyl ester Synonym
- N-Benzyloxycarbonyl-3-fluoro-4-morpholinoaniline Synonym
- [3-Fluoro-4-(4-morpholinyl)phenyl]carbamic acid phenylmethyl ester Synonym
- Benzyl 3-fluoro-4-(4-morpholinyl)phenylcarbamate Synonym
- N-(Benzyloxycarbonyl)-3-fluoro-4-(4-morpholinyl)aniline Synonym
- (3-Fluoro-4-morpholin-4-ylphenyl)carbamic acid benzyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.36 g/mol | CAS Common Chemistry |
| 330.359 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 |
| 54.29 Ų | RDKit | |
| 54.06 Ų | chempirical lib | |
| LogP | 3.4246000000000025 | RDKit |
| 3.4246 | RDKit | |
| Molar Refractivity | 90.38680000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2778 | RDKit |
| 0.28 | chempirical lib | |
| Exact Mass | 330.13797068800005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 330.36 g/mol. Edit any field — others recompute live.
