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Molecule
2-[[Bis(4-Fluorophenyl)Methyl]Sulfinyl]Acetamide
CAS: 90280-13-0 · C15H13F2NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 90280-13-0
- Molecular Formula
- C15H13F2NO2S
- Molecular Mass
- 309.34 g/mol
Identifiers
CAS Registry Number
90280-13-0
SMILES
N=C(O)CS(=O)C(c1ccc(F)cc1)c1ccc(F)cc1
InChI Key
YEAQNUMCWMRYMU-UHFFFAOYSA-N
InChI
InChI=1S/C15H13F2NO2S/c16-12-5-1-10(2-6-12)15(21(20)9-14(18)19)11-3-7-13(17)8-4-11/h1-8,15H,9H2,(H2,18,19)
Names and Synonyms
- 2-[[Bis(4-Fluorophenyl)Methyl]Sulfinyl]Acetamide Systematic Name
- Acetamide, 2-[[bis(4-fluorophenyl)methyl]sulfinyl]- Synonym
- 2-[[Bis(4-fluorophenyl)methyl]sulfinyl]acetamide Synonym
- Flmodafinil Synonym
- CRL 40,940 Synonym
- Bisfluoromodafinil Synonym
- Lauflumide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 309.34 g/mol | CAS Common Chemistry |
| 309.337 g/mol | RDKit | |
| 309.33 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)CS(=O)C(C1=CC=C(F)C=C1)C2=CC=C(F)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H13F2NO2S/c16-12-5-1-10(2-6-12)15(21(20)9-14(18)19)11-3-7-13(17)8-4-11/h1-8,15H,9H2,(H2,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=YEAQNUMCWMRYMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78-80 °C | CAS Common Chemistry |
| Name | 2-[[Bis(4-fluorophenyl)methyl]sulfinyl]acetamide | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 61.15 Ų | RDKit |
| LogP | 3.3381700000000016 | RDKit |
| 3.3382 | RDKit | |
| 3.4 | chempirical lib | |
| Molar Refractivity | 78.00790000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 309.063506096 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 |
|---|
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 = 309.34 g/mol. Edit any field — others recompute live.
