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Molecule
3-Fluoro-5-(Trifluoromethyl)Benzenemethanamine
CAS: 150517-77-4 · C8H7F4N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 150517-77-4
- Molecular Formula
- C8H7F4N
- Molecular Mass
- 193.14 g/mol
Identifiers
CAS Registry Number
150517-77-4
SMILES
NCc1cc(F)cc(C(F)(F)F)c1
InChI Key
ADHUUMWSWNPEMZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H7F4N/c9-7-2-5(4-13)1-6(3-7)8(10,11)12/h1-3H,4,13H2
Names and Synonyms
- 3-Fluoro-5-(Trifluoromethyl)Benzenemethanamine Systematic Name
- Benzenemethanamine, 3-fluoro-5-(trifluoromethyl)- Synonym
- 3-Fluoro-5-(trifluoromethyl)benzenemethanamine Synonym
- 3-Fluoro-5-(trifluoromethyl)benzylamine Synonym
- [3-Fluoro-5-(trifluoromethyl)phenyl]methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.14 g/mol | CAS Common Chemistry |
| 193.14299999999997 g/mol | RDKit | |
| 193.143 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(C=C(C1)C(F)(F)F)CN | CAS Common Chemistry |
| InChI | InChI=1S/C8H7F4N/c9-7-2-5(4-13)1-6(3-7)8(10,11)12/h1-3H,4,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ADHUUMWSWNPEMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Fluoro-5-(trifluoromethyl)benzenemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.3032000000000004 | RDKit |
| 2.3032 | RDKit | |
| Molar Refractivity | 39.29340000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 193.051462104 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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140
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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.
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MW = 193.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7F4N.
