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Molecule
5-Fluoro-2-Methylbenzenemethanamine
CAS: 261951-69-3 · C8H10FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 261951-69-3
- Molecular Formula
- C8H10FN
- Molecular Mass
- 139.17 g/mol
Identifiers
CAS Registry Number
261951-69-3
SMILES
Cc1ccc(F)cc1CN
InChI Key
KDOUBUZYGVSSLM-UHFFFAOYSA-N
InChI
InChI=1S/C8H10FN/c1-6-2-3-8(9)4-7(6)5-10/h2-4H,5,10H2,1H3
Names and Synonyms
- 5-Fluoro-2-Methylbenzenemethanamine Synonym
- Benzenemethanamine, 5-fluoro-2-methyl- Synonym
- 5-Fluoro-2-methylbenzenemethanamine Synonym
- 5-Fluoro-2-methylbenzylamine Synonym
- (5-Fluoro-2-methylphenyl)methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.17 g/mol | CAS Common Chemistry |
| 139.173 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C(=C1)CN)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10FN/c1-6-2-3-8(9)4-7(6)5-10/h2-4H,5,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KDOUBUZYGVSSLM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Fluoro-2-methylbenzenemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.59282 | RDKit |
| 1.5928 | RDKit | |
| Molar Refractivity | 39.028400000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 139.07972754 g/mol | RDKit |
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.
