Back to Search
4-[(4-Fluorophenyl)Methyl]-3-Morpholinemethanamine
CAS: 174561-70-7 | C12H17FN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
174561-70-7
Molecular Formula:
C12H17FN2O
Molecular Mass:
224.28 g/mol
Names and Synonyms:
4-[(4-Fluorophenyl)Methyl]-3-Morpholinemethanamine
3-Morpholinemethanamine, 4-[(4-fluorophenyl)methyl]-
4-[(4-Fluorophenyl)methyl]-3-morpholinemethanamine
[4-[(4-Fluorophenyl)methyl]morpholin-3-yl]methanamine
(4-(4-Fluorobenzyl)morpholin-3-yl)methanamine
Identifiers:
SMILES:
NCC1COCCN1Cc1ccc(F)cc1
InChI:
InChI=1S/C12H17FN2O/c13-11-3-1-10(2-4-11)8-15-5-6-16-9-12(15)7-14/h1-4,12H,5-9,14H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.28 g/mol | CAS Common Chemistry |
| 224.279 g/mol | RDKit | |
| 224.132491384 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C=C1)CN2CCOCC2CN | CAS Common Chemistry |
| InChI | InChI=1S/C12H17FN2O/c13-11-3-1-10(2-4-11)8-15-5-6-16-9-12(15)7-14/h1-4,12H,5-9,14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VVWOFFGNIYRUJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[(4-Fluorophenyl)methyl]-3-morpholinemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.49 Ų | RDKit |
| LogP | 0.9851999999999996 | RDKit |
| Molar Refractivity | 60.47140000000003 | RDKit |
