2,4-difluoro-1-methylbenzene-6-ide;2,4-difluoro-1-methyl-3,5-bis(trifluoromethyl)benzene-6-ide;1,2-dimethyl-3H-pyrrol-3-ide;1-fluoro-2-methylbenzene-3-ide;1-fluoro-4-methylbenzene-5-ide;hexadecakis(iridium);2-methyl-3H-1-benzofuran-3-ide;2-methyl-3H-1-benzothiophen-3-ide;1-methyl-3,5-bis(trifluoromethyl)benzene-6-ide;2-methyl-3H-furan-3-ide;3-methylindazol-2-ide;1-methylisoindol-2-ide;3-methylpyrazol-2-ide;2-methyl-3H-thiophen-3-ide;1-methyl-3-(trifluoromethyl)benzene-2-ide;1-methyl-3-(trifluoromethyl)benzene-6-ide;1,2,3,4-tetrafluoro-5-methylbenzene-6-ide
C117H92F28Ir16N6O2S2-16 — CID 159468008
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2,4-difluoro-1-methylbenzene-6-ide;2,4-difluoro-1-methyl-3,5-bis(trifluoromethyl)benzene-6-ide;1,2-dimethyl-3H-pyrrol-3-ide;1-fluoro-2-methylbenzene-3-ide;1-fluoro-4-methylbenzene-5-ide;hexadecakis(iridium);2-methyl-3H-1-benzofuran-3-ide;2-methyl-3H-1-benzothiophen-3-ide;1-methyl-3,5-bis(trifluoromethyl)benzene-6-ide;2-methyl-3H-furan-3-ide;3-methylindazol-2-ide;1-methylisoindol-2-ide;3-methylpyrazol-2-ide;2-methyl-3H-thiophen-3-ide;1-methyl-3-(trifluoromethyl)benzene-2-ide;1-methyl-3-(trifluoromethyl)benzene-6-ide;1,2,3,4-tetrafluoro-5-methylbenzene-6-ide
SMILESCc1[c-]c(C(F)(F)F)c(F)c(C(F)(F)F)c1F.Cc1[c-]c(C(F)(F)F)cc(C(F)(F)F)c1.Cc1[c-]c(C(F)(F)F)ccc1.Cc1[c-]c(F)c(F)c(F)c1F.Cc1[c-]c2ccccc2o1.Cc1[c-]c2ccccc2s1.Cc1[c-]cc(F)cc1.Cc1[c-]cc(F)cc1F.Cc1[c-]ccc(C(F)(F)F)c1.Cc1[c-]cccc1F.Cc1[c-]ccn1C.Cc1[c-]cco1.Cc1[c-]ccs1.Cc1[n-]cc2ccccc12.Cc1[n-]nc2ccccc12.Cc1ccn[n-]1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C9H3F8.C9H5F6.C9H8N.C9H7O.C9H7S.2C8H6F3.C8H7N2.C7H3F4.C7H5F2.2C7H6F.C6H8N.C5H5O.C5H5S.C4H5N2.16Ir/c1-3-2-4(8(12,13)14)7(11)5(6(3)10)9(15,16)17;1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15;1-7-9-5-3-2-4-8(9)6-10-7;2*1-7-6-8-4-2-3-5-9(8)10-7;2*1-6-3-2-4-7(5-6)8(9,10)11;1-6-7-4-2-3-5-8(7)10-9-6;1-3-2-4(8)6(10)7(11)5(3)9;1-5-2-3-6(8)4-7(5)9;1-6-2-4-7(8)5-3-6;1-6-4-2-3-5-7(6)8;1-6-4-3-5-7(6)2;2*1-5-3-2-4-6-5;1-4-2-3-5-6-4;;;;;;;;;;;;;;;;/h1H3;2,4H,1H3;2-6H,1H3;2*2-5H,1H3;2,4-5H,1H3;2-4H,1H3;2-5H,1H3;1H3;3-4H,1H3;2,4-5H,1H3;2-3,5H,1H3;3,5H,1-2H3;2*2,4H,1H3;2-3H,1H3;;;;;;;;;;;;;;;;/q16*-1;;;;;;;;;;;;;;;;
InChIKeyKVJUVVGWNZVDEG-UHFFFAOYSA-N
MW5285.61 g/mol
LogP35.71
Rot. Bonds
About 2,4-difluoro-1-methylbenzene-6-ide;2,4-difluoro-1-methyl-3,5-bis(trifluoromethyl)benzene-6-ide;1,2-dimethyl-3H-pyrrol-3-ide;1-fluoro-2-methylbenzene-3-ide;1-fluoro-4-methylbenzene-5-ide;hexadecakis(iridium);2-methyl-3H-1-benzofuran-3-ide;2-methyl-3H-1-benzothiophen-3-ide;1-methyl-3,5-bis(trifluoromethyl)benzene-6-ide;2-methyl-3H-furan-3-ide;3-methylindazol-2-ide;1-methylisoindol-2-ide;3-methylpyrazol-2-ide;2-methyl-3H-thiophen-3-ide;1-methyl-3-(trifluoromethyl)benzene-2-ide;1-methyl-3-(trifluoromethyl)benzene-6-ide;1,2,3,4-tetrafluoro-5-methylbenzene-6-ide
2,4-difluoro-1-methylbenzene-6-ide;2,4-difluoro-1-methyl-3,5-bis(trifluoromethyl)benzene-6-ide;1,2-dimethyl-3H-pyrrol-3-ide;1-fluoro-2-methylbenzene-3-ide;1-fluoro-4-methylbenzene-5-ide;hexadecakis(iridium);2-methyl-3H-1-benzofuran-3-ide;2-methyl-3H-1-benzothiophen-3-ide;1-methyl-3,5-bis(trifluoromethyl)benzene-6-ide;2-methyl-3H-furan-3-ide;3-methylindazol-2-ide;1-methylisoindol-2-ide;3-methylpyrazol-2-ide;2-methyl-3H-thiophen-3-ide;1-methyl-3-(trifluoromethyl)benzene-2-ide;1-methyl-3-(trifluoromethyl)benzene-6-ide;1,2,3,4-tetrafluoro-5-methylbenzene-6-ide (PubChem CID 159468008) has the molecular formula C117H92F28Ir16N6O2S2-16 and a molecular weight of 5285.61 g/mol. Its IUPAC name is 2,4-difluoro-1-methylbenzene-6-ide;2,4-difluoro-1-methyl-3,5-bis(trifluoromethyl)benzene-6-ide;1,2-dimethyl-3H-pyrrol-3-ide;1-fluoro-2-methylbenzene-3-ide;1-fluoro-4-methylbenzene-5-ide;hexadecakis(iridium);2-methyl-3H-1-benzofuran-3-ide;2-methyl-3H-1-benzothiophen-3-ide;1-methyl-3,5-bis(trifluoromethyl)benzene-6-ide;2-methyl-3H-furan-3-ide;3-methylindazol-2-ide;1-methylisoindol-2-ide;3-methylpyrazol-2-ide;2-methyl-3H-thiophen-3-ide;1-methyl-3-(trifluoromethyl)benzene-2-ide;1-methyl-3-(trifluoromethyl)benzene-6-ide;1,2,3,4-tetrafluoro-5-methylbenzene-6-ide.
Molecular Properties
| Compound Name | 2,4-difluoro-1-methylbenzene-6-ide;2,4-difluoro-1-methyl-3,5-bis(trifluoromethyl)benzene-6-ide;1,2-dimethyl-3H-pyrrol-3-ide;1-fluoro-2-methylbenzene-3-ide;1-fluoro-4-methylbenzene-5-ide;hexadecakis(iridium);2-methyl-3H-1-benzofuran-3-ide;2-methyl-3H-1-benzothiophen-3-ide;1-methyl-3,5-bis(trifluoromethyl)benzene-6-ide;2-methyl-3H-furan-3-ide;3-methylindazol-2-ide;1-methylisoindol-2-ide;3-methylpyrazol-2-ide;2-methyl-3H-thiophen-3-ide;1-methyl-3-(trifluoromethyl)benzene-2-ide;1-methyl-3-(trifluoromethyl)benzene-6-ide;1,2,3,4-tetrafluoro-5-methylbenzene-6-ide |
|---|---|
| PubChem CID | 159468008 |
| Molecular Formula | C117H92F28Ir16N6O2S2-16 |
| Molecular Weight | 5285.61 g/mol |
| Exact Mass | 5296.04 |
| IUPAC Name | 2,4-difluoro-1-methylbenzene-6-ide;2,4-difluoro-1-methyl-3,5-bis(trifluoromethyl)benzene-6-ide;1,2-dimethyl-3H-pyrrol-3-ide;1-fluoro-2-methylbenzene-3-ide;1-fluoro-4-methylbenzene-5-ide;hexadecakis(iridium);2-methyl-3H-1-benzofuran-3-ide;2-methyl-3H-1-benzothiophen-3-ide;1-methyl-3,5-bis(trifluoromethyl)benzene-6-ide;2-methyl-3H-furan-3-ide;3-methylindazol-2-ide;1-methylisoindol-2-ide;3-methylpyrazol-2-ide;2-methyl-3H-thiophen-3-ide;1-methyl-3-(trifluoromethyl)benzene-2-ide;1-methyl-3-(trifluoromethyl)benzene-6-ide;1,2,3,4-tetrafluoro-5-methylbenzene-6-ide |
| SMILES | Cc1[c-]c(C(F)(F)F)c(F)c(C(F)(F)F)c1F.Cc1[c-]c(C(F)(F)F)cc(C(F)(F)F)c1.Cc1[c-]c(C(F)(F)F)ccc1.Cc1[c-]c(F)c(F)c(F)c1F.Cc1[c-]c2ccccc2o1.Cc1[c-]c2ccccc2s1.Cc1[c-]cc(F)cc1.Cc1[c-]cc(F)cc1F.Cc1[c-]ccc(C(F)(F)F)c1.Cc1[c-]cccc1F.Cc1[c-]ccn1C.Cc1[c-]cco1.Cc1[c-]ccs1.Cc1[n-]cc2ccccc12.Cc1[n-]nc2ccccc12.Cc1ccn[n-]1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir] |
| InChI | InChI=1S/C9H3F8.C9H5F6.C9H8N.C9H7O.C9H7S.2C8H6F3.C8H7N2.C7H3F4.C7H5F2.2C7H6F.C6H8N.C5H5O.C5H5S.C4H5N2.16Ir/c1-3-2-4(8(12,13)14)7(11)5(6(3)10)9(15,16)17;1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15;1-7-9-5-3-2-4-8(9)6-10-7;2*1-7-6-8-4-2-3-5-9(8)10-7;2*1-6-3-2-4-7(5-6)8(9,10)11;1-6-7-4-2-3-5-8(7)10-9-6;1-3-2-4(8)6(10)7(11)5(3)9;1-5-2-3-6(8)4-7(5)9;1-6-2-4-7(8)5-3-6;1-6-4-2-3-5-7(6)8;1-6-4-3-5-7(6)2;2*1-5-3-2-4-6-5;1-4-2-3-5-6-4;;;;;;;;;;;;;;;;/h1H3;2,4H,1H3;2-6H,1H3;2*2-5H,1H3;2,4-5H,1H3;2-4H,1H3;2-5H,1H3;1H3;3-4H,1H3;2,4-5H,1H3;2-3,5H,1H3;3,5H,1-2H3;2*2,4H,1H3;2-3H,1H3;;;;;;;;;;;;;;;;/q16*-1;;;;;;;;;;;;;;;; |
| InChIKey | KVJUVVGWNZVDEG-UHFFFAOYSA-N |
| XLogP | 35.71 |
| TPSA | 99.29 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | |
| Heavy Atoms | 171 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 5285.61 |
| LogP ≤ 5 | 35.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2,4-difluoro-1-methylbenzene-6-ide;2,4-difluoro-1-methyl-3,5-bis(trifluoromethyl)benzene-6-ide;1,2-dimethyl-3H-pyrrol-3-ide;1-fluoro-2-methylbenzene-3-ide;1-fluoro-4-methylbenzene-5-ide;hexadecakis(iridium);2-methyl-3H-1-benzofuran-3-ide;2-methyl-3H-1-benzothiophen-3-ide;1-methyl-3,5-bis(trifluoromethyl)benzene-6-ide;2-methyl-3H-furan-3-ide;3-methylindazol-2-ide;1-methylisoindol-2-ide;3-methylpyrazol-2-ide;2-methyl-3H-thiophen-3-ide;1-methyl-3-(trifluoromethyl)benzene-2-ide;1-methyl-3-(trifluoromethyl)benzene-6-ide;1,2,3,4-tetrafluoro-5-methylbenzene-6-ide?
The IUPAC name of 2,4-difluoro-1-methylbenzene-6-ide;2,4-difluoro-1-methyl-3,5-bis(trifluoromethyl)benzene-6-ide;1,2-dimethyl-3H-pyrrol-3-ide;1-fluoro-2-methylbenzene-3-ide;1-fluoro-4-methylbenzene-5-ide;hexadecakis(iridium);2-methyl-3H-1-benzofuran-3-ide;2-methyl-3H-1-benzothiophen-3-ide;1-methyl-3,5-bis(trifluoromethyl)benzene-6-ide;2-methyl-3H-furan-3-ide;3-methylindazol-2-ide;1-methylisoindol-2-ide;3-methylpyrazol-2-ide;2-methyl-3H-thiophen-3-ide;1-methyl-3-(trifluoromethyl)benzene-2-ide;1-methyl-3-(trifluoromethyl)benzene-6-ide;1,2,3,4-tetrafluoro-5-methylbenzene-6-ide (CID 159468008) is 2,4-difluoro-1-methylbenzene-6-ide;2,4-difluoro-1-methyl-3,5-bis(trifluoromethyl)benzene-6-ide;1,2-dimethyl-3H-pyrrol-3-ide;1-fluoro-2-methylbenzene-3-ide;1-fluoro-4-methylbenzene-5-ide;hexadecakis(iridium);2-methyl-3H-1-benzofuran-3-ide;2-methyl-3H-1-benzothiophen-3-ide;1-methyl-3,5-bis(trifluoromethyl)benzene-6-ide;2-methyl-3H-furan-3-ide;3-methylindazol-2-ide;1-methylisoindol-2-ide;3-methylpyrazol-2-ide;2-methyl-3H-thiophen-3-ide;1-methyl-3-(trifluoromethyl)benzene-2-ide;1-methyl-3-(trifluoromethyl)benzene-6-ide;1,2,3,4-tetrafluoro-5-methylbenzene-6-ide.
What is the SMILES notation for 2,4-difluoro-1-methylbenzene-6-ide;2,4-difluoro-1-methyl-3,5-bis(trifluoromethyl)benzene-6-ide;1,2-dimethyl-3H-pyrrol-3-ide;1-fluoro-2-methylbenzene-3-ide;1-fluoro-4-methylbenzene-5-ide;hexadecakis(iridium);2-methyl-3H-1-benzofuran-3-ide;2-methyl-3H-1-benzothiophen-3-ide;1-methyl-3,5-bis(trifluoromethyl)benzene-6-ide;2-methyl-3H-furan-3-ide;3-methylindazol-2-ide;1-methylisoindol-2-ide;3-methylpyrazol-2-ide;2-methyl-3H-thiophen-3-ide;1-methyl-3-(trifluoromethyl)benzene-2-ide;1-methyl-3-(trifluoromethyl)benzene-6-ide;1,2,3,4-tetrafluoro-5-methylbenzene-6-ide?
The canonical SMILES for 2,4-difluoro-1-methylbenzene-6-ide;2,4-difluoro-1-methyl-3,5-bis(trifluoromethyl)benzene-6-ide;1,2-dimethyl-3H-pyrrol-3-ide;1-fluoro-2-methylbenzene-3-ide;1-fluoro-4-methylbenzene-5-ide;hexadecakis(iridium);2-methyl-3H-1-benzofuran-3-ide;2-methyl-3H-1-benzothiophen-3-ide;1-methyl-3,5-bis(trifluoromethyl)benzene-6-ide;2-methyl-3H-furan-3-ide;3-methylindazol-2-ide;1-methylisoindol-2-ide;3-methylpyrazol-2-ide;2-methyl-3H-thiophen-3-ide;1-methyl-3-(trifluoromethyl)benzene-2-ide;1-methyl-3-(trifluoromethyl)benzene-6-ide;1,2,3,4-tetrafluoro-5-methylbenzene-6-ide is Cc1[c-]c(C(F)(F)F)c(F)c(C(F)(F)F)c1F.Cc1[c-]c(C(F)(F)F)cc(C(F)(F)F)c1.Cc1[c-]c(C(F)(F)F)ccc1.Cc1[c-]c(F)c(F)c(F)c1F.Cc1[c-]c2ccccc2o1.Cc1[c-]c2ccccc2s1.Cc1[c-]cc(F)cc1.Cc1[c-]cc(F)cc1F.Cc1[c-]ccc(C(F)(F)F)c1.Cc1[c-]cccc1F.Cc1[c-]ccn1C.Cc1[c-]cco1.Cc1[c-]ccs1.Cc1[n-]cc2ccccc12.Cc1[n-]nc2ccccc12.Cc1ccn[n-]1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 2,4-difluoro-1-methylbenzene-6-ide;2,4-difluoro-1-methyl-3,5-bis(trifluoromethyl)benzene-6-ide;1,2-dimethyl-3H-pyrrol-3-ide;1-fluoro-2-methylbenzene-3-ide;1-fluoro-4-methylbenzene-5-ide;hexadecakis(iridium);2-methyl-3H-1-benzofuran-3-ide;2-methyl-3H-1-benzothiophen-3-ide;1-methyl-3,5-bis(trifluoromethyl)benzene-6-ide;2-methyl-3H-furan-3-ide;3-methylindazol-2-ide;1-methylisoindol-2-ide;3-methylpyrazol-2-ide;2-methyl-3H-thiophen-3-ide;1-methyl-3-(trifluoromethyl)benzene-2-ide;1-methyl-3-(trifluoromethyl)benzene-6-ide;1,2,3,4-tetrafluoro-5-methylbenzene-6-ide?
The InChIKey is KVJUVVGWNZVDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F8.C9H5F6.C9H8N.C9H7O.C9H7S.2C8H6F3.C8H7N2.C7H3F4.C7H5F2.2C7H6F.C6H8N.C5H5O.C5H5S.C4H5N2.16Ir/c1-3-2-4(8(12,13)14)7(11)5(6(3)10)9(15,16)17;1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15;1-7-9-5-3-2-4-8(9)6-10-7;2*1-7-6-8-4-2-3-5-9(8)10-7;2*1-6-3-2-4-7(5-6)8(9,10)11;1-6-7-4-2-3-5-8(7)10-9-6;1-3-2-4(8)6(10)7(11)5(3)9;1-5-2-3-6(8)4-7(5)9;1-6-2-4-7(8)5-3-6;1-6-4-2-3-5-7(6)8;1-6-4-3-5-7(6)2;2*1-5-3-2-4-6-5;1-4-2-3-5-6-4;;;;;;;;;;;;;;;;/h1H3;2,4H,1H3;2-6H,1H3;2*2-5H,1H3;2,4-5H,1H3;2-4H,1H3;2-5H,1H3;1H3;3-4H,1H3;2,4-5H,1H3;2-3,5H,1H3;3,5H,1-2H3;2*2,4H,1H3;2-3H,1H3;;;;;;;;;;;;;;;;/q16*-1;;;;;;;;;;;;;;;;.
What are the key properties of 2,4-difluoro-1-methylbenzene-6-ide;2,4-difluoro-1-methyl-3,5-bis(trifluoromethyl)benzene-6-ide;1,2-dimethyl-3H-pyrrol-3-ide;1-fluoro-2-methylbenzene-3-ide;1-fluoro-4-methylbenzene-5-ide;hexadecakis(iridium);2-methyl-3H-1-benzofuran-3-ide;2-methyl-3H-1-benzothiophen-3-ide;1-methyl-3,5-bis(trifluoromethyl)benzene-6-ide;2-methyl-3H-furan-3-ide;3-methylindazol-2-ide;1-methylisoindol-2-ide;3-methylpyrazol-2-ide;2-methyl-3H-thiophen-3-ide;1-methyl-3-(trifluoromethyl)benzene-2-ide;1-methyl-3-(trifluoromethyl)benzene-6-ide;1,2,3,4-tetrafluoro-5-methylbenzene-6-ide?
2,4-difluoro-1-methylbenzene-6-ide;2,4-difluoro-1-methyl-3,5-bis(trifluoromethyl)benzene-6-ide;1,2-dimethyl-3H-pyrrol-3-ide;1-fluoro-2-methylbenzene-3-ide;1-fluoro-4-methylbenzene-5-ide;hexadecakis(iridium);2-methyl-3H-1-benzofuran-3-ide;2-methyl-3H-1-benzothiophen-3-ide;1-methyl-3,5-bis(trifluoromethyl)benzene-6-ide;2-methyl-3H-furan-3-ide;3-methylindazol-2-ide;1-methylisoindol-2-ide;3-methylpyrazol-2-ide;2-methyl-3H-thiophen-3-ide;1-methyl-3-(trifluoromethyl)benzene-2-ide;1-methyl-3-(trifluoromethyl)benzene-6-ide;1,2,3,4-tetrafluoro-5-methylbenzene-6-ide has a molecular weight of 5285.61 g/mol, XLogP of 35.71, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-1-methylbenzene-6-ide;2,4-difluoro-1-methyl-3,5-bis(trifluoromethyl)benzene-6-ide;1,2-dimethyl-3H-pyrrol-3-ide;1-fluoro-2-methylbenzene-3-ide;1-fluoro-4-methylbenzene-5-ide;hexadecakis(iridium);2-methyl-3H-1-benzofuran-3-ide;2-methyl-3H-1-benzothiophen-3-ide;1-methyl-3,5-bis(trifluoromethyl)benzene-6-ide;2-methyl-3H-furan-3-ide;3-methylindazol-2-ide;1-methylisoindol-2-ide;3-methylpyrazol-2-ide;2-methyl-3H-thiophen-3-ide;1-methyl-3-(trifluoromethyl)benzene-2-ide;1-methyl-3-(trifluoromethyl)benzene-6-ide;1,2,3,4-tetrafluoro-5-methylbenzene-6-ide is sourced from PubChem (CID 159468008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
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