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Molecule
2,2,2-Trifluoro-1-(6,7,9,10-Tetrahydro-6,10-Methano-8H-Pyrazino[2,3-H][3]Benzazepin-8-Yl)Ethanone
CAS: 230615-70-0 · C15H12F3N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 230615-70-0
- Molecular Formula
- C15H12F3N3O
- Molecular Mass
- 307.28 g/mol
Identifiers
CAS Registry Number
230615-70-0
SMILES
O=C(N1CC2CC(C1)c1cc3nccnc3cc12)C(F)(F)F
InChI Key
XDLHBWIAJAKYKF-UHFFFAOYSA-N
InChI
InChI=1S/C15H12F3N3O/c16-15(17,18)14(22)21-6-8-3-9(7-21)11-5-13-12(4-10(8)11)19-1-2-20-13/h1-2,4-5,8-9H,3,6-7H2
Names and Synonyms
- 2,2,2-Trifluoro-1-(6,7,9,10-Tetrahydro-6,10-Methano-8H-Pyrazino[2,3-H][3]Benzazepin-8-Yl)Ethanone Systematic Name
- Ethanone, 2,2,2-trifluoro-1-(6,7,9,10-tetrahydro-6,10-methano-8H-pyrazino[2,3-h][3]benzazepin-8-yl)- Synonym
- 6,10-Methano-6H-pyrazino[2,3-h][3]benzazepine, 7,8,9,10-tetrahydro-8-(trifluoroacetyl)- Synonym
- 2,2,2-Trifluoro-1-(6,7,9,10-tetrahydro-6,10-methano-8H-pyrazino[2,3-h][3]benzazepin-8-yl)ethanone Synonym
- 1-(9,10-Dihydro-6H-6,10-methanoazepino[4,5-g]quinoxalin-8(7H)-yl)-2,2,2-trifluoroethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 307.28 g/mol | CAS Common Chemistry |
| 307.275 g/mol | RDKit | |
| Canonical SMILES | O=C(N1CC2C=3C=C4N=CC=NC4=CC3C(C1)C2)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C15H12F3N3O/c16-15(17,18)14(22)21-6-8-3-9(7-21)11-5-13-12(4-10(8)11)19-1-2-20-13/h1-2,4-5,8-9H,3,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XDLHBWIAJAKYKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164-166 °C | CAS Common Chemistry |
| Name | 2,2,2-Trifluoro-1-(6,7,9,10-tetrahydro-6,10-methano-8H-pyrazino[2,3-h][3]benzazepin-8-yl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.09 Ų | RDKit |
| 44.8 Ų | chempirical lib | |
| LogP | 2.605200000000001 | RDKit |
| 2.6052 | RDKit | |
| 2.64 | chempirical lib | |
| Molar Refractivity | 72.27200000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 307.093246664 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 307.28 g/mol. Edit any field — others recompute live.
