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Molecule
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
Identifiers
CAS Registry Number
343-90-8
SMILES
CN(C)Cc1c[nH]c2ccc(F)cc12
InChI Key
QNCNSISRJMCGPK-UHFFFAOYSA-N
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
Names and Synonyms
- 5-Fluoro-N,N-Dimethyl-1H-Indole-3-Methanamine Synonym
- 1H-Indole-3-methanamine, 5-fluoro-N,N-dimethyl- Synonym
- Indole, 3-[(dimethylamino)methyl]-5-fluoro- Synonym
- 5-Fluoro-N,N-dimethyl-1H-indole-3-methanamine Synonym
- 5-Fluorogramine Synonym
- NSC 88621 Synonym
- 5-Fluoro-3-(dimethylaminomethyl)indole Synonym
- 1-(5-Fluoro-1H-indol-3-yl)-N,N-dimethylmethanamine Synonym
- [(5-Fluoro-1H-indol-3-yl)methyl]dimethylamine Synonym
- 3-Dimethylaminomethyl-5-fluoroindole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.24 g/mol | CAS Common Chemistry |
| 192.23699999999997 g/mol | RDKit | |
| 192.237 g/mol | RDKit | |
| 193.245 g/mol | chempirical lib | |
| 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 |
| 2.3686 | RDKit | |
| 2.37 | chempirical lib | |
| Molar Refractivity | 55.64770000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| Exact Mass | 192.106276636 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 192.24 g/mol. Edit any field — others recompute live.
