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Molecule
9-Chloro-2-Ethyl-3,6-Dihydro-1-Methyl-3-(2,2,2-Trifluoroethyl)-7H-Pyrrolo[3,2-F]Quinolin-7-One
CAS: 917891-35-1 · C16H14ClF3N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 917891-35-1
- Molecular Formula
- C16H14ClF3N2O
- Molecular Mass
- 342.75 g/mol
Identifiers
CAS Registry Number
917891-35-1
SMILES
CCc1c(C)c2c3c(Cl)cc(O)nc3ccc2n1CC(F)(F)F
InChI Key
OMXGOGXEWUCLFI-UHFFFAOYSA-N
InChI
InChI=1S/C16H14ClF3N2O/c1-3-11-8(2)14-12(22(11)7-16(18,19)20)5-4-10-15(14)9(17)6-13(23)21-10/h4-6H,3,7H2,1-2H3,(H,21,23)
Names and Synonyms
- 9-Chloro-2-Ethyl-3,6-Dihydro-1-Methyl-3-(2,2,2-Trifluoroethyl)-7H-Pyrrolo[3,2-F]Quinolin-7-One Synonym
- 7H-Pyrrolo[3,2-f]quinolin-7-one, 9-chloro-2-ethyl-3,6-dihydro-1-methyl-3-(2,2,2-trifluoroethyl)- Synonym
- 9-Chloro-2-ethyl-3,6-dihydro-1-methyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,2-f]quinolin-7-one Synonym
- LGD 3303 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.75 g/mol | CAS Common Chemistry |
| 342.748 g/mol | RDKit | |
| 342.745 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=C(Cl)C=2C(=CC=C3C2C(=C(N3CC(F)(F)F)CC)C)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14ClF3N2O/c1-3-11-8(2)14-12(22(11)7-16(18,19)20)5-4-10-15(14)9(17)6-13(23)21-10/h4-6H,3,7H2,1-2H3,(H,21,23) | CAS Common Chemistry |
| InChI Key | InChIKey=OMXGOGXEWUCLFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 9-Chloro-2-ethyl-3,6-dihydro-1-methyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,2-f]quinolin-7-one | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 38.050000000000004 Ų | RDKit |
| 38.05 Ų | RDKit | |
| 35.6 Ų | chempirical lib | |
| LogP | 4.981620000000003 | RDKit |
| 4.9816 | RDKit | |
| Molar Refractivity | 84.08380000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3125 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 342.074675408 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 342.75 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H14ClF3N2O.
