2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;3-methoxy-2,5-di(propan-2-yl)pyrazine;4-methoxy-3,6-di(propan-2-yl)pyridazine
C78H117F4N11O5 — CID 159467497
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;3-methoxy-2,5-di(propan-2-yl)pyrazine;4-methoxy-3,6-di(propan-2-yl)pyridazine
SMILESCC(C)c1ccc(C(C)C)c2c1OC(F)(F)O2.CC(C)c1ccc(C(C)C)c2c1OCC2(F)F.CC(C)c1ccc(C(C)C)nn1.CC(C)c1cnc(C(C)C)cn1.CC(C)c1cnc(C(C)C)nn1.COc1cc(C(C)C)nnc1C(C)C.COc1nc(C(C)C)cnc1C(C)C
InChIInChI=1S/C14H18F2O.C13H16F2O2.2C11H18N2O.2C10H16N2.C9H15N3/c1-8(2)10-5-6-11(9(3)4)13-12(10)14(15,16)7-17-13;1-7(2)9-5-6-10(8(3)4)12-11(9)16-13(14,15)17-12;1-7(2)9-6-12-10(8(3)4)11(13-9)14-5;1-7(2)9-6-10(14-5)11(8(3)4)13-12-9;1-7(2)9-5-12-10(6-11-9)8(3)4;1-7(2)9-5-6-10(8(3)4)12-11-9;1-6(2)8-5-10-9(7(3)4)12-11-8/h5-6,8-9H,7H2,1-4H3;5-8H,1-4H3;2*6-8H,1-5H3;2*5-8H,1-4H3;5-7H,1-4H3
InChIKeyLVJKJKDFRLBRLF-UHFFFAOYSA-N
MW1364.86 g/mol
LogP21.70
Rot. Bonds16
About 2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;3-methoxy-2,5-di(propan-2-yl)pyrazine;4-methoxy-3,6-di(propan-2-yl)pyridazine
2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;3-methoxy-2,5-di(propan-2-yl)pyrazine;4-methoxy-3,6-di(propan-2-yl)pyridazine (PubChem CID 159467497) has the molecular formula C78H117F4N11O5 and a molecular weight of 1364.86 g/mol. Its IUPAC name is 2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;3-methoxy-2,5-di(propan-2-yl)pyrazine;4-methoxy-3,6-di(propan-2-yl)pyridazine.
Molecular Properties
| Compound Name | 2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;3-methoxy-2,5-di(propan-2-yl)pyrazine;4-methoxy-3,6-di(propan-2-yl)pyridazine |
|---|---|
| PubChem CID | 159467497 |
| Molecular Formula | C78H117F4N11O5 |
| Molecular Weight | 1364.86 g/mol |
| Exact Mass | 1363.92 |
| IUPAC Name | 2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;3-methoxy-2,5-di(propan-2-yl)pyrazine;4-methoxy-3,6-di(propan-2-yl)pyridazine |
| SMILES | CC(C)c1ccc(C(C)C)c2c1OC(F)(F)O2.CC(C)c1ccc(C(C)C)c2c1OCC2(F)F.CC(C)c1ccc(C(C)C)nn1.CC(C)c1cnc(C(C)C)cn1.CC(C)c1cnc(C(C)C)nn1.COc1cc(C(C)C)nnc1C(C)C.COc1nc(C(C)C)cnc1C(C)C |
| InChI | InChI=1S/C14H18F2O.C13H16F2O2.2C11H18N2O.2C10H16N2.C9H15N3/c1-8(2)10-5-6-11(9(3)4)13-12(10)14(15,16)7-17-13;1-7(2)9-5-6-10(8(3)4)12-11(9)16-13(14,15)17-12;1-7(2)9-6-12-10(8(3)4)11(13-9)14-5;1-7(2)9-6-10(14-5)11(8(3)4)13-12-9;1-7(2)9-5-12-10(6-11-9)8(3)4;1-7(2)9-5-6-10(8(3)4)12-11-9;1-6(2)8-5-10-9(7(3)4)12-11-8/h5-6,8-9H,7H2,1-4H3;5-8H,1-4H3;2*6-8H,1-5H3;2*5-8H,1-4H3;5-7H,1-4H3 |
| InChIKey | LVJKJKDFRLBRLF-UHFFFAOYSA-N |
| XLogP | 21.70 |
| TPSA | 187.94 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 98 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1364.86 |
| LogP ≤ 5 | 21.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
Frequently Asked Questions
What is the IUPAC name of 2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;3-methoxy-2,5-di(propan-2-yl)pyrazine;4-methoxy-3,6-di(propan-2-yl)pyridazine?
The IUPAC name of 2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;3-methoxy-2,5-di(propan-2-yl)pyrazine;4-methoxy-3,6-di(propan-2-yl)pyridazine (CID 159467497) is 2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;3-methoxy-2,5-di(propan-2-yl)pyrazine;4-methoxy-3,6-di(propan-2-yl)pyridazine.
What is the SMILES notation for 2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;3-methoxy-2,5-di(propan-2-yl)pyrazine;4-methoxy-3,6-di(propan-2-yl)pyridazine?
The canonical SMILES for 2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;3-methoxy-2,5-di(propan-2-yl)pyrazine;4-methoxy-3,6-di(propan-2-yl)pyridazine is CC(C)c1ccc(C(C)C)c2c1OC(F)(F)O2.CC(C)c1ccc(C(C)C)c2c1OCC2(F)F.CC(C)c1ccc(C(C)C)nn1.CC(C)c1cnc(C(C)C)cn1.CC(C)c1cnc(C(C)C)nn1.COc1cc(C(C)C)nnc1C(C)C.COc1nc(C(C)C)cnc1C(C)C.
What is the InChIKey of 2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;3-methoxy-2,5-di(propan-2-yl)pyrazine;4-methoxy-3,6-di(propan-2-yl)pyridazine?
The InChIKey is LVJKJKDFRLBRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O.C13H16F2O2.2C11H18N2O.2C10H16N2.C9H15N3/c1-8(2)10-5-6-11(9(3)4)13-12(10)14(15,16)7-17-13;1-7(2)9-5-6-10(8(3)4)12-11(9)16-13(14,15)17-12;1-7(2)9-6-12-10(8(3)4)11(13-9)14-5;1-7(2)9-6-10(14-5)11(8(3)4)13-12-9;1-7(2)9-5-12-10(6-11-9)8(3)4;1-7(2)9-5-6-10(8(3)4)12-11-9;1-6(2)8-5-10-9(7(3)4)12-11-8/h5-6,8-9H,7H2,1-4H3;5-8H,1-4H3;2*6-8H,1-5H3;2*5-8H,1-4H3;5-7H,1-4H3.
What are the key properties of 2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;3-methoxy-2,5-di(propan-2-yl)pyrazine;4-methoxy-3,6-di(propan-2-yl)pyridazine?
2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;3-methoxy-2,5-di(propan-2-yl)pyrazine;4-methoxy-3,6-di(propan-2-yl)pyridazine has a molecular weight of 1364.86 g/mol, XLogP of 21.70, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4,7-di(propan-2-yl)-1,3-benzodioxole;3,3-difluoro-4,7-di(propan-2-yl)-2H-1-benzofuran;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)-1,2,4-triazine;3-methoxy-2,5-di(propan-2-yl)pyrazine;4-methoxy-3,6-di(propan-2-yl)pyridazine is sourced from PubChem (CID 159467497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159467497 — identifiers, structure, computed properties (public domain)
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