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Molecule
3,4,5-Trifluorobenzenemethanamine
CAS: 235088-69-4 · C7H6F3N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 235088-69-4
- Molecular Formula
- C7H6F3N
- Molecular Mass
- 161.13 g/mol
Identifiers
CAS Registry Number
235088-69-4
SMILES
NCc1cc(F)c(F)c(F)c1
InChI Key
AJGBQAAXUVSBCH-UHFFFAOYSA-N
InChI
InChI=1S/C7H6F3N/c8-5-1-4(3-11)2-6(9)7(5)10/h1-2H,3,11H2
Names and Synonyms
- 3,4,5-Trifluorobenzenemethanamine Systematic Name
- Benzenemethanamine, 3,4,5-trifluoro- Synonym
- 3,4,5-Trifluorobenzenemethanamine Synonym
- 3,4,5-Trifluorobenzylamine Synonym
- (3,4,5-Trifluorophenyl)methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.13 g/mol | CAS Common Chemistry |
| 161.126 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(C=C(F)C1F)CN | CAS Common Chemistry |
| InChI | InChI=1S/C7H6F3N/c8-5-1-4(3-11)2-6(9)7(5)10/h1-2H,3,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AJGBQAAXUVSBCH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4,5-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
9
8
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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 = 161.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6F3N.
