2-chloro-5-propan-2-ylpyridine;cumene;2-fluoro-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;2-methoxy-6-propan-2-ylpyrazine;5-methyl-2-propan-2-ylpyrimidine;1-nitro-4-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;1-propan-2-yl-4-(trifluoromethyl)benzene
C85H108ClF4N7O5 — CID 158830665
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-chloro-5-propan-2-ylpyridine;cumene;2-fluoro-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;2-methoxy-6-propan-2-ylpyrazine;5-methyl-2-propan-2-ylpyrimidine;1-nitro-4-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;1-propan-2-yl-4-(trifluoromethyl)benzene
SMILESCC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1ccc(Cl)nc1.CC(C)c1ccc(F)nc1.CC(C)c1ccc(Oc2ccccc2)cc1.CC(C)c1ccc([N+](=O)[O-])cc1.CC(C)c1ccccc1.COc1ccc(C(C)C)cc1.COc1cncc(C(C)C)n1.Cc1cnc(C(C)C)nc1
InChIInChI=1S/C15H16O.C10H11F3.C10H14O.C9H11NO2.C9H12.C8H10ClN.C8H10FN.C8H12N2O.C8H12N2/c1-12(2)13-8-10-15(11-9-13)16-14-6-4-3-5-7-14;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-8(2)9-4-6-10(11-3)7-5-9;1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)9-6-4-3-5-7-9;2*1-6(2)7-3-4-8(9)10-5-7;1-6(2)7-4-9-5-8(10-7)11-3;1-6(2)8-9-4-7(3)5-10-8/h3-12H,1-2H3;3-7H,1-2H3;4-8H,1-3H3;3-7H,1-2H3;3-8H,1-2H3;2*3-6H,1-2H3;4-6H,1-3H3;4-6H,1-3H3
InChIKeyIWZQJGHJDHBTBS-UHFFFAOYSA-N
MW1419.29 g/mol
LogP25.50
Rot. Bonds14
About 2-chloro-5-propan-2-ylpyridine;cumene;2-fluoro-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;2-methoxy-6-propan-2-ylpyrazine;5-methyl-2-propan-2-ylpyrimidine;1-nitro-4-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;1-propan-2-yl-4-(trifluoromethyl)benzene
2-chloro-5-propan-2-ylpyridine;cumene;2-fluoro-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;2-methoxy-6-propan-2-ylpyrazine;5-methyl-2-propan-2-ylpyrimidine;1-nitro-4-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;1-propan-2-yl-4-(trifluoromethyl)benzene (PubChem CID 158830665) has the molecular formula C85H108ClF4N7O5 and a molecular weight of 1419.29 g/mol. Its IUPAC name is 2-chloro-5-propan-2-ylpyridine;cumene;2-fluoro-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;2-methoxy-6-propan-2-ylpyrazine;5-methyl-2-propan-2-ylpyrimidine;1-nitro-4-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;1-propan-2-yl-4-(trifluoromethyl)benzene.
Molecular Properties
| Compound Name | 2-chloro-5-propan-2-ylpyridine;cumene;2-fluoro-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;2-methoxy-6-propan-2-ylpyrazine;5-methyl-2-propan-2-ylpyrimidine;1-nitro-4-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;1-propan-2-yl-4-(trifluoromethyl)benzene |
|---|---|
| PubChem CID | 158830665 |
| Molecular Formula | C85H108ClF4N7O5 |
| Molecular Weight | 1419.29 g/mol |
| Exact Mass | 1417.80 |
| IUPAC Name | 2-chloro-5-propan-2-ylpyridine;cumene;2-fluoro-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;2-methoxy-6-propan-2-ylpyrazine;5-methyl-2-propan-2-ylpyrimidine;1-nitro-4-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;1-propan-2-yl-4-(trifluoromethyl)benzene |
| SMILES | CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1ccc(Cl)nc1.CC(C)c1ccc(F)nc1.CC(C)c1ccc(Oc2ccccc2)cc1.CC(C)c1ccc([N+](=O)[O-])cc1.CC(C)c1ccccc1.COc1ccc(C(C)C)cc1.COc1cncc(C(C)C)n1.Cc1cnc(C(C)C)nc1 |
| InChI | InChI=1S/C15H16O.C10H11F3.C10H14O.C9H11NO2.C9H12.C8H10ClN.C8H10FN.C8H12N2O.C8H12N2/c1-12(2)13-8-10-15(11-9-13)16-14-6-4-3-5-7-14;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-8(2)9-4-6-10(11-3)7-5-9;1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)9-6-4-3-5-7-9;2*1-6(2)7-3-4-8(9)10-5-7;1-6(2)7-4-9-5-8(10-7)11-3;1-6(2)8-9-4-7(3)5-10-8/h3-12H,1-2H3;3-7H,1-2H3;4-8H,1-3H3;3-7H,1-2H3;3-8H,1-2H3;2*3-6H,1-2H3;4-6H,1-3H3;4-6H,1-3H3 |
| InChIKey | IWZQJGHJDHBTBS-UHFFFAOYSA-N |
| XLogP | 25.50 |
| TPSA | 148.17 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 102 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1419.29 |
| LogP ≤ 5 | 25.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-chloro-5-propan-2-ylpyridine;cumene;2-fluoro-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;2-methoxy-6-propan-2-ylpyrazine;5-methyl-2-propan-2-ylpyrimidine;1-nitro-4-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;1-propan-2-yl-4-(trifluoromethyl)benzene?
The IUPAC name of 2-chloro-5-propan-2-ylpyridine;cumene;2-fluoro-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;2-methoxy-6-propan-2-ylpyrazine;5-methyl-2-propan-2-ylpyrimidine;1-nitro-4-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;1-propan-2-yl-4-(trifluoromethyl)benzene (CID 158830665) is 2-chloro-5-propan-2-ylpyridine;cumene;2-fluoro-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;2-methoxy-6-propan-2-ylpyrazine;5-methyl-2-propan-2-ylpyrimidine;1-nitro-4-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;1-propan-2-yl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-chloro-5-propan-2-ylpyridine;cumene;2-fluoro-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;2-methoxy-6-propan-2-ylpyrazine;5-methyl-2-propan-2-ylpyrimidine;1-nitro-4-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;1-propan-2-yl-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-chloro-5-propan-2-ylpyridine;cumene;2-fluoro-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;2-methoxy-6-propan-2-ylpyrazine;5-methyl-2-propan-2-ylpyrimidine;1-nitro-4-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;1-propan-2-yl-4-(trifluoromethyl)benzene is CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1ccc(Cl)nc1.CC(C)c1ccc(F)nc1.CC(C)c1ccc(Oc2ccccc2)cc1.CC(C)c1ccc([N+](=O)[O-])cc1.CC(C)c1ccccc1.COc1ccc(C(C)C)cc1.COc1cncc(C(C)C)n1.Cc1cnc(C(C)C)nc1.
What is the InChIKey of 2-chloro-5-propan-2-ylpyridine;cumene;2-fluoro-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;2-methoxy-6-propan-2-ylpyrazine;5-methyl-2-propan-2-ylpyrimidine;1-nitro-4-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;1-propan-2-yl-4-(trifluoromethyl)benzene?
The InChIKey is IWZQJGHJDHBTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O.C10H11F3.C10H14O.C9H11NO2.C9H12.C8H10ClN.C8H10FN.C8H12N2O.C8H12N2/c1-12(2)13-8-10-15(11-9-13)16-14-6-4-3-5-7-14;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-8(2)9-4-6-10(11-3)7-5-9;1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)9-6-4-3-5-7-9;2*1-6(2)7-3-4-8(9)10-5-7;1-6(2)7-4-9-5-8(10-7)11-3;1-6(2)8-9-4-7(3)5-10-8/h3-12H,1-2H3;3-7H,1-2H3;4-8H,1-3H3;3-7H,1-2H3;3-8H,1-2H3;2*3-6H,1-2H3;4-6H,1-3H3;4-6H,1-3H3.
What are the key properties of 2-chloro-5-propan-2-ylpyridine;cumene;2-fluoro-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;2-methoxy-6-propan-2-ylpyrazine;5-methyl-2-propan-2-ylpyrimidine;1-nitro-4-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;1-propan-2-yl-4-(trifluoromethyl)benzene?
2-chloro-5-propan-2-ylpyridine;cumene;2-fluoro-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;2-methoxy-6-propan-2-ylpyrazine;5-methyl-2-propan-2-ylpyrimidine;1-nitro-4-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;1-propan-2-yl-4-(trifluoromethyl)benzene has a molecular weight of 1419.29 g/mol, XLogP of 25.50, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-propan-2-ylpyridine;cumene;2-fluoro-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;2-methoxy-6-propan-2-ylpyrazine;5-methyl-2-propan-2-ylpyrimidine;1-nitro-4-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;1-propan-2-yl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 158830665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158830665 — identifiers, structure, computed properties (public domain)
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