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Molecule
N-Methylanilinium Trifluoroacetate
CAS: 29885-95-8 · C9H10F3NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29885-95-8
- Molecular Formula
- C9H10F3NO2
- Molecular Mass
- 221.18 g/mol
Identifiers
CAS Registry Number
29885-95-8
SMILES
CNc1ccccc1.O=C(O)C(F)(F)F
InChI Key
TXXJGCVOHDSYBC-UHFFFAOYSA-N
InChI
InChI=1S/C7H9N.C2HF3O2/c1-8-7-5-3-2-4-6-7;3-2(4,5)1(6)7/h2-6,8H,1H3;(H,6,7)
Names and Synonyms
- N-Methylanilinium Trifluoroacetate Synonym
- Benzenamine, N-methyl-, 2,2,2-trifluoroacetate (1:1) Synonym
- Acetic acid, trifluoro-, compd. with N-methylaniline (1:1) Synonym
- Benzenamine, N-methyl-, trifluoroacetate Synonym
- Aniline, N-methyl-, trifluoroacetate Synonym
- Acetic acid, trifluoro-, compd. with N-methylbenzenamine (1:1) Synonym
- N-Methylanilinium trifluoroacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.18 g/mol | CAS Common Chemistry |
| 221.17799999999994 g/mol | RDKit | |
| 221.178 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(F)(F)F.C=1C=CC(=CC1)NC | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N.C2HF3O2/c1-8-7-5-3-2-4-6-7;3-2(4,5)1(6)7/h2-6,8H,1H3;(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=TXXJGCVOHDSYBC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Methylanilinium trifluoroacetate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 2.3616 | RDKit |
| 2.31 | chempirical lib | |
| Molar Refractivity | 49.67950000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 221.06636322 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 221.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10F3NO2.
