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Molecule
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
Identifiers
CAS Registry Number
37595-74-7
SMILES
O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChI Key
DIOHEXPTUTVCNX-UHFFFAOYSA-N
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
Names and Synonyms
- Bis(Trifluoromethanesulfonyl)Aniline Common Name
- Methanesulfonamide, 1,1,1-trifluoro-N-phenyl-N-[(trifluoromethyl)sulfonyl]- Synonym
- 1,1,1-Trifluoro-N-phenyl-N-[(trifluoromethyl)sulfonyl]methanesulfonamide Synonym
- N,N-Bis(trifluoromethylsulfonyl)aniline Synonym
- N,N-Bis(trifluoromethylsulfonyl)phenylamine Synonym
- Phenyl triflimide Synonym
- N-Phenyltriflimide Synonym
- N,N-Bis(trifluoromethanesulfonyl)aniline Synonym
- N-Phenyltrifluoromethanesulfonimide Synonym
- N-Phenyltrifluoromethylsulfonimide Synonym
- Phenyl bis((trifluoromethyl)sulfonyl)amine Synonym
- Trifluoro-N-phenyl-N-[(trifluoromethyl)sulfonyl]methanesulfonamide Synonym
- NSC 240874 Synonym
- N-Phenylbis(trifluoromethanesulfonimide) Synonym
- 1,1,1-Trifluoro-N-phenyl-N-trifluoromethanesulfonylmethanesulfonamide Synonym
- N-Phenyl-N-[(trifluoromethyl)sulfonyl]trifluoromethanesulfonamide Synonym
- N-Phenylbis(trifluoromethanesulfonyl)imide Synonym
- PhNTf2 Synonym
- N-Phenyl-N-(trifluoromethanesulfonyl)trifluoromethanesulfonamide Synonym
- N,N′-Bis(trifluoromethanesulfonyl)aniline Synonym
- N-Phenyl-bis(trifluoromethanesulfonimide) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 357.25 g/mol | CAS Common Chemistry |
| 357.253 g/mol | RDKit | |
| 357.239 g/mol | chempirical lib | |
| 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 |
| 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 |
| 71.52 Ų | RDKit | |
| LogP | 2.1921999999999997 | RDKit |
| 2.1922 | RDKit | |
| Molar Refractivity | 58.8706 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 356.95641896000006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 357.25 g/mol. Edit any field — others recompute live.
