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Molecule
2,3,6-Trifluorobenzenemethanamine
CAS: 230295-09-7 · C7H6F3N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 230295-09-7
- Molecular Formula
- C7H6F3N
- Molecular Mass
- 161.13 g/mol
Identifiers
CAS Registry Number
230295-09-7
SMILES
NCc1c(F)ccc(F)c1F
InChI Key
ITWONDJIBWNPOK-UHFFFAOYSA-N
InChI
InChI=1S/C7H6F3N/c8-5-1-2-6(9)7(10)4(5)3-11/h1-2H,3,11H2
Names and Synonyms
- 2,3,6-Trifluorobenzenemethanamine Systematic Name
- Benzenemethanamine, 2,3,6-trifluoro- Synonym
- 2,3,6-Trifluorobenzenemethanamine Synonym
- 2,3,6-Trifluorobenzylamine Synonym
- (2,3,6-Trifluorophenyl)methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.13 g/mol | CAS Common Chemistry |
| 161.12599999999995 g/mol | RDKit | |
| 161.126 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(F)C(=C1F)CN | CAS Common Chemistry |
| InChI | InChI=1S/C7H6F3N/c8-5-1-2-6(9)7(10)4(5)3-11/h1-2H,3,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ITWONDJIBWNPOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 280-281 °C @ Solvent: Dimethylformamide | CAS Common Chemistry |
| Name | 2,3,6-Trifluorobenzenemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.5626 | RDKit |
| Molar Refractivity | 34.207400000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 161.045233852 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 161.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6F3N.
