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Molecule
4-[(4-Fluorophenyl)Methyl]-3-Morpholinemethanamine
CAS: 174561-70-7 · C12H17FN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 174561-70-7
- Molecular Formula
- C12H17FN2O
- Molecular Mass
- 224.28 g/mol
Identifiers
CAS Registry Number
174561-70-7
SMILES
NCC1COCCN1Cc1ccc(F)cc1
InChI Key
VVWOFFGNIYRUJK-UHFFFAOYSA-N
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
Names and Synonyms
- 4-[(4-Fluorophenyl)Methyl]-3-Morpholinemethanamine Synonym
- 3-Morpholinemethanamine, 4-[(4-fluorophenyl)methyl]- Synonym
- 4-[(4-Fluorophenyl)methyl]-3-morpholinemethanamine Synonym
- [4-[(4-Fluorophenyl)methyl]morpholin-3-yl]methanamine Synonym
- (4-(4-Fluorobenzyl)morpholin-3-yl)methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.28 g/mol | CAS Common Chemistry |
| 224.279 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 |
| 38.26 Ų | chempirical lib | |
| LogP | 0.9851999999999996 | RDKit |
| 0.9852 | RDKit | |
| Molar Refractivity | 60.47140000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 224.132491384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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.
External Resources
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MW = 224.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H17FN2O.
