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Molecule
Tralopyril
CAS: 122454-29-9 · C12H5BrClF3N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 122454-29-9
- Molecular Formula
- C12H5BrClF3N2
- Molecular Mass
- 349.54 g/mol
Identifiers
CAS Registry Number
122454-29-9
SMILES
N#Cc1c(-c2ccc(Cl)cc2)[nH]c(C(F)(F)F)c1Br
InChI Key
XNFIRYXKTXAHAC-UHFFFAOYSA-N
InChI
InChI=1S/C12H5BrClF3N2/c13-9-8(5-18)10(19-11(9)12(15,16)17)6-1-3-7(14)4-2-6/h1-4,19H
Names and Synonyms
- Tralopyril Synonym
- 1H-Pyrrole-3-carbonitrile, 4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)- Synonym
- 4-Bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile Synonym
- AC 303268 Synonym
- 4-Bromo-2-(p-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile Synonym
- CL 303268 Synonym
- Econea Synonym
- Tralopyril Synonym
- 4-Bromo-2-(4-chlorophenyl)-3-cyano-5-(trifluoromethyl)pyrrole Synonym
- Econea 028 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 349.54 g/mol | CAS Common Chemistry |
| 349.537 g/mol | RDKit | |
| 350.542 g/mol | chempirical lib | |
| Canonical SMILES | N#CC=1C(Br)=C(NC1C=2C=CC(Cl)=CC2)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C12H5BrClF3N2/c13-9-8(5-18)10(19-11(9)12(15,16)17)6-1-3-7(14)4-2-6/h1-4,19H | CAS Common Chemistry |
| InChI Key | InChIKey=XNFIRYXKTXAHAC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tralopyril | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.58 Ų | RDKit |
| LogP | 4.988080000000001 | RDKit |
| 4.9881 | RDKit | |
| Molar Refractivity | 68.6557 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| Exact Mass | 347.92767260000005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 349.54 g/mol. Edit any field — others recompute live.
