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Bis(Trifluoromethanesulfonyl)Aniline
CAS: 37595-74-7 | C8H5F6NO4S2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
37595-74-7
Molecular Formula:
C8H5F6NO4S2
Molecular Mass:
357.25 g/mol
Names and Synonyms:
Bis(Trifluoromethanesulfonyl)Aniline
Methanesulfonamide, 1,1,1-trifluoro-N-phenyl-N-[(trifluoromethyl)sulfonyl]-
1,1,1-Trifluoro-N-phenyl-N-[(trifluoromethyl)sulfonyl]methanesulfonamide
N,N-Bis(trifluoromethylsulfonyl)aniline
N,N-Bis(trifluoromethylsulfonyl)phenylamine
Phenyl triflimide
N-Phenyltriflimide
N,N-Bis(trifluoromethanesulfonyl)aniline
N-Phenyltrifluoromethanesulfonimide
N-Phenyltrifluoromethylsulfonimide
Phenyl bis((trifluoromethyl)sulfonyl)amine
Trifluoro-N-phenyl-N-[(trifluoromethyl)sulfonyl]methanesulfonamide
NSC 240874
N-Phenylbis(trifluoromethanesulfonimide)
1,1,1-Trifluoro-N-phenyl-N-trifluoromethanesulfonylmethanesulfonamide
N-Phenyl-N-[(trifluoromethyl)sulfonyl]trifluoromethanesulfonamide
N-Phenylbis(trifluoromethanesulfonyl)imide
PhNTf2
N-Phenyl-N-(trifluoromethanesulfonyl)trifluoromethanesulfonamide
N,N′-Bis(trifluoromethanesulfonyl)aniline
N-Phenyl-bis(trifluoromethanesulfonimide)
Identifiers:
SMILES:
O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C8H5F6NO4S2/c9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14/h1-5H
Key Properties
Melting Point
95-96 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 357.25 g/mol | CAS Common Chemistry |
| 357.253 g/mol | RDKit | |
| 356.95641896000006 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bis(trifluoromethanesulfonyl)aniline | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(N(C=1C=CC=CC1)S(=O)(=O)C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F6NO4S2/c9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=DIOHEXPTUTVCNX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95-96 °C | CAS Common Chemistry |
| Name | N-Phenyltrifluoromethanesulfonimide | CAS Common Chemistry |
| Bis(trifluoromethanesulfonyl)aniline | CAS Common Chemistry | |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.52000000000001 Ų | RDKit |
| LogP | 2.1921999999999997 | RDKit |
| Molar Refractivity | 58.8706 | RDKit |
