About 1-[2-chloro-5-[5-(3-chloro-4-fluoro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1-methylhydrazine
1-[2-chloro-5-[5-(3-chloro-4-fluoro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1-methylhydrazine (PubChem CID 144772473) has the molecular formula C18H15Cl2F4N3O
and a molecular weight of 436.24 g/mol. Its IUPAC name is 1-[2-chloro-5-[5-(3-chloro-4-fluoro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1-methylhydrazine.
Molecular Properties
| Compound Name | 1-[2-chloro-5-[5-(3-chloro-4-fluoro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1-methylhydrazine |
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| PubChem CID | 144772473 |
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| Molecular Formula | C18H15Cl2F4N3O |
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| Molecular Weight | 436.24 g/mol |
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| Exact Mass | 435.05 |
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| IUPAC Name | 1-[2-chloro-5-[5-(3-chloro-4-fluoro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1-methylhydrazine |
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| SMILES | Cc1cc(C2(C(F)(F)F)CC(c3ccc(Cl)c(N(C)N)c3)=NO2)cc(Cl)c1F |
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| InChI | InChI=1S/C18H15Cl2F4N3O/c1-9-5-11(7-13(20)16(9)21)17(18(22,23)24)8-14(26-28-17)10-3-4-12(19)15(6-10)27(2)25/h3-7H,8,25H2,1-2H3 |
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| InChIKey | MSNNMDBELBKRHA-UHFFFAOYSA-N |
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| XLogP | 5.33 |
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| TPSA | 50.85 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 436.24 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-chloro-5-[5-(3-chloro-4-fluoro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1-methylhydrazine?
The IUPAC name of 1-[2-chloro-5-[5-(3-chloro-4-fluoro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1-methylhydrazine (CID 144772473) is 1-[2-chloro-5-[5-(3-chloro-4-fluoro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1-methylhydrazine.
What is the SMILES notation for 1-[2-chloro-5-[5-(3-chloro-4-fluoro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1-methylhydrazine?
The canonical SMILES for 1-[2-chloro-5-[5-(3-chloro-4-fluoro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1-methylhydrazine is Cc1cc(C2(C(F)(F)F)CC(c3ccc(Cl)c(N(C)N)c3)=NO2)cc(Cl)c1F.
What is the InChIKey of 1-[2-chloro-5-[5-(3-chloro-4-fluoro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1-methylhydrazine?
The InChIKey is MSNNMDBELBKRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F4N3O/c1-9-5-11(7-13(20)16(9)21)17(18(22,23)24)8-14(26-28-17)10-3-4-12(19)15(6-10)27(2)25/h3-7H,8,25H2,1-2H3.
What are the key properties of 1-[2-chloro-5-[5-(3-chloro-4-fluoro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1-methylhydrazine?
1-[2-chloro-5-[5-(3-chloro-4-fluoro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1-methylhydrazine has a molecular weight of 436.24 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-[5-(3-chloro-4-fluoro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1-methylhydrazine is sourced from PubChem (CID 144772473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).