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5-Fluoro-N,N-Dimethyl-1H-Indole-3-Methanamine
CAS: 343-90-8 | C11H13FN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
343-90-8
Molecular Formula:
C11H13FN2
Molecular Mass:
192.24 g/mol
Names and Synonyms:
5-Fluoro-N,N-Dimethyl-1H-Indole-3-Methanamine
1H-Indole-3-methanamine, 5-fluoro-N,N-dimethyl-
Indole, 3-[(dimethylamino)methyl]-5-fluoro-
5-Fluoro-N,N-dimethyl-1H-indole-3-methanamine
5-Fluorogramine
NSC 88621
5-Fluoro-3-(dimethylaminomethyl)indole
1-(5-Fluoro-1H-indol-3-yl)-N,N-dimethylmethanamine
[(5-Fluoro-1H-indol-3-yl)methyl]dimethylamine
3-Dimethylaminomethyl-5-fluoroindole
Identifiers:
SMILES:
CN(C)Cc1c[nH]c2ccc(F)cc12
InChI:
InChI=1S/C11H13FN2/c1-14(2)7-8-6-13-11-4-3-9(12)5-10(8)11/h3-6,13H,7H2,1-2H3
Key Properties
Melting Point
139-141 °C @ Solvent: Acetone
CAS Common Chemistry
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 | 192.24 g/mol | CAS Common Chemistry |
| 192.23699999999997 g/mol | RDKit | |
| 192.106276636 g/mol | RDKit | |
| Canonical SMILES | FC=1C=CC=2NC=C(C2C1)CN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13FN2/c1-14(2)7-8-6-13-11-4-3-9(12)5-10(8)11/h3-6,13H,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QNCNSISRJMCGPK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 139-141 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | 5-Fluoro-N,N-dimethyl-1H-indole-3-methanamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 19.03 Ų | RDKit |
| LogP | 2.3686000000000007 | RDKit |
| Molar Refractivity | 55.64770000000003 | RDKit |
