2-methyl-3-propan-2-ylfuran;2-methyl-5-propan-2-ylfuran;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;2-propan-2-ylfuran;3-propan-2-ylfuran;5-propan-2-yl-1,2-oxazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene;2-propan-2-yl-5-(trifluoromethyl)furan
C72H104F3N3O8S2 — CID 159842730
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-methyl-3-propan-2-ylfuran;2-methyl-5-propan-2-ylfuran;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;2-propan-2-ylfuran;3-propan-2-ylfuran;5-propan-2-yl-1,2-oxazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene;2-propan-2-yl-5-(trifluoromethyl)furan
SMILESCC(C)c1ccc(C(F)(F)F)o1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1ccno1.CC(C)c1ccoc1.CC(C)c1ccsc1.Cc1cc(C(C)C)no1.Cc1cc(C(C)C)on1.Cc1ccc(C(C)C)o1.Cc1occc1C(C)C
InChIInChI=1S/C8H9F3O.2C8H12O.2C7H11NO.2C7H10O.2C7H10S.C6H9NO/c1-5(2)6-3-4-7(12-6)8(9,10)11;1-6(2)8-4-5-9-7(8)3;1-6(2)8-5-4-7(3)9-8;1-5(2)7-4-6(3)9-8-7;1-5(2)7-4-6(3)8-9-7;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-4-7-8-6/h3-5H,1-2H3;2*4-6H,1-3H3;2*4-5H,1-3H3;4*3-6H,1-2H3;3-5H,1-2H3
InChIKeyNOWSOJKWCNZTOC-UHFFFAOYSA-N
MW1260.76 g/mol
LogP25.40
Rot. Bonds10
About 2-methyl-3-propan-2-ylfuran;2-methyl-5-propan-2-ylfuran;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;2-propan-2-ylfuran;3-propan-2-ylfuran;5-propan-2-yl-1,2-oxazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene;2-propan-2-yl-5-(trifluoromethyl)furan
2-methyl-3-propan-2-ylfuran;2-methyl-5-propan-2-ylfuran;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;2-propan-2-ylfuran;3-propan-2-ylfuran;5-propan-2-yl-1,2-oxazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene;2-propan-2-yl-5-(trifluoromethyl)furan (PubChem CID 159842730) has the molecular formula C72H104F3N3O8S2 and a molecular weight of 1260.76 g/mol. Its IUPAC name is 2-methyl-3-propan-2-ylfuran;2-methyl-5-propan-2-ylfuran;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;2-propan-2-ylfuran;3-propan-2-ylfuran;5-propan-2-yl-1,2-oxazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene;2-propan-2-yl-5-(trifluoromethyl)furan.
Molecular Properties
| Compound Name | 2-methyl-3-propan-2-ylfuran;2-methyl-5-propan-2-ylfuran;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;2-propan-2-ylfuran;3-propan-2-ylfuran;5-propan-2-yl-1,2-oxazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene;2-propan-2-yl-5-(trifluoromethyl)furan |
|---|---|
| PubChem CID | 159842730 |
| Molecular Formula | C72H104F3N3O8S2 |
| Molecular Weight | 1260.76 g/mol |
| Exact Mass | 1259.72 |
| IUPAC Name | 2-methyl-3-propan-2-ylfuran;2-methyl-5-propan-2-ylfuran;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;2-propan-2-ylfuran;3-propan-2-ylfuran;5-propan-2-yl-1,2-oxazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene;2-propan-2-yl-5-(trifluoromethyl)furan |
| SMILES | CC(C)c1ccc(C(F)(F)F)o1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1ccno1.CC(C)c1ccoc1.CC(C)c1ccsc1.Cc1cc(C(C)C)no1.Cc1cc(C(C)C)on1.Cc1ccc(C(C)C)o1.Cc1occc1C(C)C |
| InChI | InChI=1S/C8H9F3O.2C8H12O.2C7H11NO.2C7H10O.2C7H10S.C6H9NO/c1-5(2)6-3-4-7(12-6)8(9,10)11;1-6(2)8-4-5-9-7(8)3;1-6(2)8-5-4-7(3)9-8;1-5(2)7-4-6(3)9-8-7;1-5(2)7-4-6(3)8-9-7;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-4-7-8-6/h3-5H,1-2H3;2*4-6H,1-3H3;2*4-5H,1-3H3;4*3-6H,1-2H3;3-5H,1-2H3 |
| InChIKey | NOWSOJKWCNZTOC-UHFFFAOYSA-N |
| XLogP | 25.40 |
| TPSA | 143.79 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 88 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1260.76 |
| LogP ≤ 5 | 25.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |
Frequently Asked Questions
What is the IUPAC name of 2-methyl-3-propan-2-ylfuran;2-methyl-5-propan-2-ylfuran;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;2-propan-2-ylfuran;3-propan-2-ylfuran;5-propan-2-yl-1,2-oxazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene;2-propan-2-yl-5-(trifluoromethyl)furan?
The IUPAC name of 2-methyl-3-propan-2-ylfuran;2-methyl-5-propan-2-ylfuran;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;2-propan-2-ylfuran;3-propan-2-ylfuran;5-propan-2-yl-1,2-oxazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene;2-propan-2-yl-5-(trifluoromethyl)furan (CID 159842730) is 2-methyl-3-propan-2-ylfuran;2-methyl-5-propan-2-ylfuran;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;2-propan-2-ylfuran;3-propan-2-ylfuran;5-propan-2-yl-1,2-oxazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene;2-propan-2-yl-5-(trifluoromethyl)furan.
What is the SMILES notation for 2-methyl-3-propan-2-ylfuran;2-methyl-5-propan-2-ylfuran;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;2-propan-2-ylfuran;3-propan-2-ylfuran;5-propan-2-yl-1,2-oxazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene;2-propan-2-yl-5-(trifluoromethyl)furan?
The canonical SMILES for 2-methyl-3-propan-2-ylfuran;2-methyl-5-propan-2-ylfuran;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;2-propan-2-ylfuran;3-propan-2-ylfuran;5-propan-2-yl-1,2-oxazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene;2-propan-2-yl-5-(trifluoromethyl)furan is CC(C)c1ccc(C(F)(F)F)o1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1ccno1.CC(C)c1ccoc1.CC(C)c1ccsc1.Cc1cc(C(C)C)no1.Cc1cc(C(C)C)on1.Cc1ccc(C(C)C)o1.Cc1occc1C(C)C.
What is the InChIKey of 2-methyl-3-propan-2-ylfuran;2-methyl-5-propan-2-ylfuran;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;2-propan-2-ylfuran;3-propan-2-ylfuran;5-propan-2-yl-1,2-oxazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene;2-propan-2-yl-5-(trifluoromethyl)furan?
The InChIKey is NOWSOJKWCNZTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O.2C8H12O.2C7H11NO.2C7H10O.2C7H10S.C6H9NO/c1-5(2)6-3-4-7(12-6)8(9,10)11;1-6(2)8-4-5-9-7(8)3;1-6(2)8-5-4-7(3)9-8;1-5(2)7-4-6(3)9-8-7;1-5(2)7-4-6(3)8-9-7;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-4-7-8-6/h3-5H,1-2H3;2*4-6H,1-3H3;2*4-5H,1-3H3;4*3-6H,1-2H3;3-5H,1-2H3.
What are the key properties of 2-methyl-3-propan-2-ylfuran;2-methyl-5-propan-2-ylfuran;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;2-propan-2-ylfuran;3-propan-2-ylfuran;5-propan-2-yl-1,2-oxazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene;2-propan-2-yl-5-(trifluoromethyl)furan?
2-methyl-3-propan-2-ylfuran;2-methyl-5-propan-2-ylfuran;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;2-propan-2-ylfuran;3-propan-2-ylfuran;5-propan-2-yl-1,2-oxazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene;2-propan-2-yl-5-(trifluoromethyl)furan has a molecular weight of 1260.76 g/mol, XLogP of 25.40, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-propan-2-ylfuran;2-methyl-5-propan-2-ylfuran;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;2-propan-2-ylfuran;3-propan-2-ylfuran;5-propan-2-yl-1,2-oxazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene;2-propan-2-yl-5-(trifluoromethyl)furan is sourced from PubChem (CID 159842730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159842730 — identifiers, structure, computed properties (public domain)
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