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Molecule
3,5-Diaminobenzotrifluoride
CAS: 368-53-6 · C7H7F3N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 368-53-6
- Molecular Formula
- C7H7F3N2
- Molecular Mass
- 176.14 g/mol
Identifiers
CAS Registry Number
368-53-6
SMILES
Nc1cc(N)cc(C(F)(F)F)c1
InChI Key
KZSXRDLXTFEHJM-UHFFFAOYSA-N
InChI
InChI=1S/C7H7F3N2/c8-7(9,10)4-1-5(11)3-6(12)2-4/h1-3H,11-12H2
Names and Synonyms
- 3,5-Diaminobenzotrifluoride Systematic Name
- 1,3-Benzenediamine, 5-(trifluoromethyl)- Synonym
- Toluene-3,5-diamine, α,α,α-trifluoro- Synonym
- 5-(Trifluoromethyl)-1,3-benzenediamine Synonym
- 5-(Trifluoromethyl)-1,3-phenylenediamine Synonym
- 3,5-Diaminobenzotrifluoride Synonym
- 5-Trifluoromethyl-1,3-benzenediamine Synonym
- 5-(Trifluoromethyl)-1,3-diaminobenzene Synonym
- 3,5-Diamino-1-trifluoromethylbenzene Synonym
- 1-Trifluoromethyl-3,5-diaminobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.14 g/mol | CAS Common Chemistry |
| 176.141 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=C(N)C=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7F3N2/c8-7(9,10)4-1-5(11)3-6(12)2-4/h1-3H,11-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KZSXRDLXTFEHJM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88 °C | CAS Common Chemistry |
| Name | 3,5-Diaminobenzotrifluoride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 1.8698000000000001 | RDKit |
| 1.8698 | RDKit | |
| 1.81 | chempirical lib | |
| Molar Refractivity | 40.2688 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 176.056132884 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 176.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7F3N2.
