5-chloro-6-fluoro-2-methyl-1-benzofuran;5-chloro-6-fluoro-2-methyl-1,3-benzothiazole;6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;2-chloro-6-methylnaphthalene;6-chloro-2-methylquinoline;methane
C73H61Cl8F2N5O3S2 — CID 159275788
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-chloro-6-fluoro-2-methyl-1-benzofuran;5-chloro-6-fluoro-2-methyl-1,3-benzothiazole;6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;2-chloro-6-methylnaphthalene;6-chloro-2-methylquinoline;methane
SMILESC.CC1Cc2cc(Cl)ccc2O1.Cc1cc2cc(Cl)c(F)cc2o1.Cc1cc2cc(Cl)ccc2o1.Cc1ccc2cc(Cl)ccc2c1.Cc1ccc2cc(Cl)ccc2n1.Cc1nc2cc(Cl)c(F)cc2s1.Cc1nc2cc(Cl)ccc2s1.Cc1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C11H9Cl.C10H8ClN.C9H6ClFO.C9H9ClO.C9H7ClO.C8H5ClFNS.C8H7ClN2.C8H6ClNS.CH4/c1-8-2-3-10-7-11(12)5-4-9(10)6-8;1-7-2-3-8-6-9(11)4-5-10(8)12-7;1-5-2-6-3-7(10)8(11)4-9(6)12-5;2*1-6-4-7-5-8(10)2-3-9(7)11-6;1-4-11-7-2-5(9)6(10)3-8(7)12-4;1-5-10-7-3-2-6(9)4-8(7)11-5;1-5-10-7-4-6(9)2-3-8(7)11-5;/h2-7H,1H3;2-6H,1H3;2-4H,1H3;2-3,5-6H,4H2,1H3;2-5H,1H3;2-3H,1H3;2-4H,1H3,(H,10,11);2-4H,1H3;1H4
InChIKeyKYHDYTVLWHVVCF-UHFFFAOYSA-N
MW1442.08 g/mol
LogP26.41
Rot. Bonds
About 5-chloro-6-fluoro-2-methyl-1-benzofuran;5-chloro-6-fluoro-2-methyl-1,3-benzothiazole;6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;2-chloro-6-methylnaphthalene;6-chloro-2-methylquinoline;methane
5-chloro-6-fluoro-2-methyl-1-benzofuran;5-chloro-6-fluoro-2-methyl-1,3-benzothiazole;6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;2-chloro-6-methylnaphthalene;6-chloro-2-methylquinoline;methane (PubChem CID 159275788) has the molecular formula C73H61Cl8F2N5O3S2 and a molecular weight of 1442.08 g/mol. Its IUPAC name is 5-chloro-6-fluoro-2-methyl-1-benzofuran;5-chloro-6-fluoro-2-methyl-1,3-benzothiazole;6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;2-chloro-6-methylnaphthalene;6-chloro-2-methylquinoline;methane.
Molecular Properties
| Compound Name | 5-chloro-6-fluoro-2-methyl-1-benzofuran;5-chloro-6-fluoro-2-methyl-1,3-benzothiazole;6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;2-chloro-6-methylnaphthalene;6-chloro-2-methylquinoline;methane |
|---|---|
| PubChem CID | 159275788 |
| Molecular Formula | C73H61Cl8F2N5O3S2 |
| Molecular Weight | 1442.08 g/mol |
| Exact Mass | 1437.17 |
| IUPAC Name | 5-chloro-6-fluoro-2-methyl-1-benzofuran;5-chloro-6-fluoro-2-methyl-1,3-benzothiazole;6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;2-chloro-6-methylnaphthalene;6-chloro-2-methylquinoline;methane |
| SMILES | C.CC1Cc2cc(Cl)ccc2O1.Cc1cc2cc(Cl)c(F)cc2o1.Cc1cc2cc(Cl)ccc2o1.Cc1ccc2cc(Cl)ccc2c1.Cc1ccc2cc(Cl)ccc2n1.Cc1nc2cc(Cl)c(F)cc2s1.Cc1nc2cc(Cl)ccc2s1.Cc1nc2ccc(Cl)cc2[nH]1 |
| InChI | InChI=1S/C11H9Cl.C10H8ClN.C9H6ClFO.C9H9ClO.C9H7ClO.C8H5ClFNS.C8H7ClN2.C8H6ClNS.CH4/c1-8-2-3-10-7-11(12)5-4-9(10)6-8;1-7-2-3-8-6-9(11)4-5-10(8)12-7;1-5-2-6-3-7(10)8(11)4-9(6)12-5;2*1-6-4-7-5-8(10)2-3-9(7)11-6;1-4-11-7-2-5(9)6(10)3-8(7)12-4;1-5-10-7-3-2-6(9)4-8(7)11-5;1-5-10-7-4-6(9)2-3-8(7)11-5;/h2-7H,1H3;2-6H,1H3;2-4H,1H3;2-3,5-6H,4H2,1H3;2-5H,1H3;2-3H,1H3;2-4H,1H3,(H,10,11);2-4H,1H3;1H4 |
| InChIKey | KYHDYTVLWHVVCF-UHFFFAOYSA-N |
| XLogP | 26.41 |
| TPSA | 102.86 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | |
| Heavy Atoms | 93 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1442.08 |
| LogP ≤ 5 | 26.41 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of 5-chloro-6-fluoro-2-methyl-1-benzofuran;5-chloro-6-fluoro-2-methyl-1,3-benzothiazole;6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;2-chloro-6-methylnaphthalene;6-chloro-2-methylquinoline;methane?
The IUPAC name of 5-chloro-6-fluoro-2-methyl-1-benzofuran;5-chloro-6-fluoro-2-methyl-1,3-benzothiazole;6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;2-chloro-6-methylnaphthalene;6-chloro-2-methylquinoline;methane (CID 159275788) is 5-chloro-6-fluoro-2-methyl-1-benzofuran;5-chloro-6-fluoro-2-methyl-1,3-benzothiazole;6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;2-chloro-6-methylnaphthalene;6-chloro-2-methylquinoline;methane.
What is the SMILES notation for 5-chloro-6-fluoro-2-methyl-1-benzofuran;5-chloro-6-fluoro-2-methyl-1,3-benzothiazole;6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;2-chloro-6-methylnaphthalene;6-chloro-2-methylquinoline;methane?
The canonical SMILES for 5-chloro-6-fluoro-2-methyl-1-benzofuran;5-chloro-6-fluoro-2-methyl-1,3-benzothiazole;6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;2-chloro-6-methylnaphthalene;6-chloro-2-methylquinoline;methane is C.CC1Cc2cc(Cl)ccc2O1.Cc1cc2cc(Cl)c(F)cc2o1.Cc1cc2cc(Cl)ccc2o1.Cc1ccc2cc(Cl)ccc2c1.Cc1ccc2cc(Cl)ccc2n1.Cc1nc2cc(Cl)c(F)cc2s1.Cc1nc2cc(Cl)ccc2s1.Cc1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of 5-chloro-6-fluoro-2-methyl-1-benzofuran;5-chloro-6-fluoro-2-methyl-1,3-benzothiazole;6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;2-chloro-6-methylnaphthalene;6-chloro-2-methylquinoline;methane?
The InChIKey is KYHDYTVLWHVVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl.C10H8ClN.C9H6ClFO.C9H9ClO.C9H7ClO.C8H5ClFNS.C8H7ClN2.C8H6ClNS.CH4/c1-8-2-3-10-7-11(12)5-4-9(10)6-8;1-7-2-3-8-6-9(11)4-5-10(8)12-7;1-5-2-6-3-7(10)8(11)4-9(6)12-5;2*1-6-4-7-5-8(10)2-3-9(7)11-6;1-4-11-7-2-5(9)6(10)3-8(7)12-4;1-5-10-7-3-2-6(9)4-8(7)11-5;1-5-10-7-4-6(9)2-3-8(7)11-5;/h2-7H,1H3;2-6H,1H3;2-4H,1H3;2-3,5-6H,4H2,1H3;2-5H,1H3;2-3H,1H3;2-4H,1H3,(H,10,11);2-4H,1H3;1H4.
What are the key properties of 5-chloro-6-fluoro-2-methyl-1-benzofuran;5-chloro-6-fluoro-2-methyl-1,3-benzothiazole;6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;2-chloro-6-methylnaphthalene;6-chloro-2-methylquinoline;methane?
5-chloro-6-fluoro-2-methyl-1-benzofuran;5-chloro-6-fluoro-2-methyl-1,3-benzothiazole;6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;2-chloro-6-methylnaphthalene;6-chloro-2-methylquinoline;methane has a molecular weight of 1442.08 g/mol, XLogP of 26.41, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-2-methyl-1-benzofuran;5-chloro-6-fluoro-2-methyl-1,3-benzothiazole;6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1-benzofuran;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;2-chloro-6-methylnaphthalene;6-chloro-2-methylquinoline;methane is sourced from PubChem (CID 159275788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159275788 — identifiers, structure, computed properties (public domain)
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