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Molecule
4-Fluoro-N-Methylbenzenemethanamine
CAS: 405-66-3 · C8H10FN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 405-66-3
- Molecular Formula
- C8H10FN
- Molecular Mass
- 139.17 g/mol
Identifiers
CAS Registry Number
405-66-3
SMILES
CNCc1ccc(F)cc1
InChI Key
SZJIQLSCDIEJFC-UHFFFAOYSA-N
InChI
InChI=1S/C8H10FN/c1-10-6-7-2-4-8(9)5-3-7/h2-5,10H,6H2,1H3
Names and Synonyms
- 4-Fluoro-N-Methylbenzenemethanamine Systematic Name
- Benzenemethanamine, 4-fluoro-N-methyl- Synonym
- Benzylamine, p-fluoro-N-methyl- Synonym
- 4-Fluoro-N-methylbenzenemethanamine Synonym
- 4-Fluoro-N-methylbenzylamine Synonym
- N-(4-Fluorobenzyl)-N-methylamine Synonym
- (4-Fluorobenzyl)methylamine Synonym
- N-Methyl-4-fluorobenzylamine Synonym
- N-(4-Fluorobenzyl)methylamine Synonym
- N-[(4-Fluorophenyl)methyl]-N-methylamine Synonym
- (4-Fluorophenyl)-N-methylmethanamine Synonym
- 1-(4-Fluorophenyl)-N-methylmethanamine Synonym
- [(4-Fluorophenyl)methyl](methyl)amine Synonym
- 1-(4-Fuorophenyl)-N-methylmethanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.17 g/mol | CAS Common Chemistry |
| 139.17299999999997 g/mol | RDKit | |
| 139.173 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C=C1)CNC | CAS Common Chemistry |
| InChI | InChI=1S/C8H10FN/c1-10-6-7-2-4-8(9)5-3-7/h2-5,10H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SZJIQLSCDIEJFC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluoro-N-methylbenzenemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 1.5451 | RDKit |
| Molar Refractivity | 39.16370000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 139.07972754 g/mol | RDKit |
| Boiling Point | 80-82 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 139.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10FN.
