Cumene;2-(1,1-difluoroethoxy)propane;2,2-difluoro-1-propan-2-yloxypropane;N,4-di(propan-2-yl)-1,3-thiazol-2-amine;2,4-di(propan-2-yl)-1,3-thiazole;2-ethoxypropane;2-(1-fluoroethoxy)propane;2-fluoro-1-propan-2-yloxypropane;2-methoxypropane;tris(2-methylpropane);2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-2-propan-2-ylpyrrole;1-(2-propan-2-yloxyethyl)piperidine;bis(propan-2-yloxymethylbenzene);bis(2-(propan-2-yloxymethyl)pyridine);2-propan-2-ylpyrazine;bis(2-propan-2-ylpyridine);4-propan-2-ylpyrimidine
C163H282F6N14O12S2 — CID 162119836
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACcumene;2-(1,1-difluoroethoxy)propane;2,2-difluoro-1-propan-2-yloxypropane;N,4-di(propan-2-yl)-1,3-thiazol-2-amine;2,4-di(propan-2-yl)-1,3-thiazole;2-ethoxypropane;2-(1-fluoroethoxy)propane;2-fluoro-1-propan-2-yloxypropane;2-methoxypropane;tris(2-methylpropane);2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-2-propan-2-ylpyrrole;1-(2-propan-2-yloxyethyl)piperidine;bis(propan-2-yloxymethylbenzene);bis(2-(propan-2-yloxymethyl)pyridine);2-propan-2-ylpyrazine;bis(2-propan-2-ylpyridine);4-propan-2-ylpyrimidine
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)Nc1nc(C(C)C)cs1.CC(C)OC(C)(F)F.CC(C)OC(C)F.CC(C)OCC(C)(F)F.CC(C)OCCN1CCCCC1.CC(C)OCc1ccccc1.CC(C)OCc1ccccc1.CC(C)OCc1ccccn1.CC(C)OCc1ccccn1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1ccccn1.CC(C)c1cccn1C.CC(C)c1ccncn1.CC(C)c1cnccn1.CC(C)c1csc(C(C)C)n1.CC(F)COC(C)C.CCOC(C)C.COC(C)C.Cc1ncc(C(C)C)o1
InChIInChI=1S/C10H21NO.2C10H14O.C9H16N2S.2C9H13NO.C9H15NS.C9H12.C8H13N.2C8H11N.2C7H10N2.C7H11NO.C6H12F2O.C6H13FO.C5H10F2O.C5H11FO.C5H12O.C4H10O.3C4H10/c1-10(2)12-9-8-11-6-4-3-5-7-11;2*1-9(2)11-8-10-6-4-3-5-7-10;1-6(2)8-5-12-9(11-8)10-7(3)4;2*1-8(2)11-7-9-5-3-4-6-10-9;1-6(2)8-5-11-9(10-8)7(3)4;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-4-6-9(8)3;2*1-7(2)8-5-3-4-6-9-8;1-6(2)7-5-8-3-4-9-7;1-6(2)7-3-4-8-5-9-7;1-5(2)7-4-8-6(3)9-7;1-5(2)9-4-6(3,7)8;1-5(2)8-4-6(3)7;1-4(2)8-5(3,6)7;1-4(2)7-5(3)6;1-4-6-5(2)3;1-4(2)5-3;3*1-4(2)3/h10H,3-9H2,1-2H3;2*3-7,9H,8H2,1-2H3;5-7H,1-4H3,(H,10,11);2*3-6,8H,7H2,1-2H3;5-7H,1-4H3;3-8H,1-2H3;4-7H,1-3H3;2*3-7H,1-2H3;2*3-6H,1-2H3;4-5H,1-3H3;5H,4H2,1-3H3;5-6H,4H2,1-3H3;4H,1-3H3;4-5H,1-3H3;5H,4H2,1-3H3;4H,1-3H3;3*4H,1-3H3
InChIKeyZHGLMBHEJSSUBR-UHFFFAOYSA-N
MW2808.26 g/mol
LogP47.33
Rot. Bonds41
About Cumene;2-(1,1-difluoroethoxy)propane;2,2-difluoro-1-propan-2-yloxypropane;N,4-di(propan-2-yl)-1,3-thiazol-2-amine;2,4-di(propan-2-yl)-1,3-thiazole;2-ethoxypropane;2-(1-fluoroethoxy)propane;2-fluoro-1-propan-2-yloxypropane;2-methoxypropane;tris(2-methylpropane);2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-2-propan-2-ylpyrrole;1-(2-propan-2-yloxyethyl)piperidine;bis(propan-2-yloxymethylbenzene);bis(2-(propan-2-yloxymethyl)pyridine);2-propan-2-ylpyrazine;bis(2-propan-2-ylpyridine);4-propan-2-ylpyrimidine
Cumene;2-(1,1-difluoroethoxy)propane;2,2-difluoro-1-propan-2-yloxypropane;N,4-di(propan-2-yl)-1,3-thiazol-2-amine;2,4-di(propan-2-yl)-1,3-thiazole;2-ethoxypropane;2-(1-fluoroethoxy)propane;2-fluoro-1-propan-2-yloxypropane;2-methoxypropane;tris(2-methylpropane);2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-2-propan-2-ylpyrrole;1-(2-propan-2-yloxyethyl)piperidine;bis(propan-2-yloxymethylbenzene);bis(2-(propan-2-yloxymethyl)pyridine);2-propan-2-ylpyrazine;bis(2-propan-2-ylpyridine);4-propan-2-ylpyrimidine (PubChem CID 162119836) has the molecular formula C163H282F6N14O12S2 and a molecular weight of 2808.26 g/mol. Its IUPAC name is cumene;2-(1,1-difluoroethoxy)propane;2,2-difluoro-1-propan-2-yloxypropane;N,4-di(propan-2-yl)-1,3-thiazol-2-amine;2,4-di(propan-2-yl)-1,3-thiazole;2-ethoxypropane;2-(1-fluoroethoxy)propane;2-fluoro-1-propan-2-yloxypropane;2-methoxypropane;tris(2-methylpropane);2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-2-propan-2-ylpyrrole;1-(2-propan-2-yloxyethyl)piperidine;bis(propan-2-yloxymethylbenzene);bis(2-(propan-2-yloxymethyl)pyridine);2-propan-2-ylpyrazine;bis(2-propan-2-ylpyridine);4-propan-2-ylpyrimidine.
Molecular Properties
| Compound Name | Cumene;2-(1,1-difluoroethoxy)propane;2,2-difluoro-1-propan-2-yloxypropane;N,4-di(propan-2-yl)-1,3-thiazol-2-amine;2,4-di(propan-2-yl)-1,3-thiazole;2-ethoxypropane;2-(1-fluoroethoxy)propane;2-fluoro-1-propan-2-yloxypropane;2-methoxypropane;tris(2-methylpropane);2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-2-propan-2-ylpyrrole;1-(2-propan-2-yloxyethyl)piperidine;bis(propan-2-yloxymethylbenzene);bis(2-(propan-2-yloxymethyl)pyridine);2-propan-2-ylpyrazine;bis(2-propan-2-ylpyridine);4-propan-2-ylpyrimidine |
|---|---|
| PubChem CID | 162119836 |
| Molecular Formula | C163H282F6N14O12S2 |
| Molecular Weight | 2808.26 g/mol |
| Exact Mass | 2806.12 |
| IUPAC Name | cumene;2-(1,1-difluoroethoxy)propane;2,2-difluoro-1-propan-2-yloxypropane;N,4-di(propan-2-yl)-1,3-thiazol-2-amine;2,4-di(propan-2-yl)-1,3-thiazole;2-ethoxypropane;2-(1-fluoroethoxy)propane;2-fluoro-1-propan-2-yloxypropane;2-methoxypropane;tris(2-methylpropane);2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-2-propan-2-ylpyrrole;1-(2-propan-2-yloxyethyl)piperidine;bis(propan-2-yloxymethylbenzene);bis(2-(propan-2-yloxymethyl)pyridine);2-propan-2-ylpyrazine;bis(2-propan-2-ylpyridine);4-propan-2-ylpyrimidine |
| SMILES | CC(C)C.CC(C)C.CC(C)C.CC(C)Nc1nc(C(C)C)cs1.CC(C)OC(C)(F)F.CC(C)OC(C)F.CC(C)OCC(C)(F)F.CC(C)OCCN1CCCCC1.CC(C)OCc1ccccc1.CC(C)OCc1ccccc1.CC(C)OCc1ccccn1.CC(C)OCc1ccccn1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1ccccn1.CC(C)c1cccn1C.CC(C)c1ccncn1.CC(C)c1cnccn1.CC(C)c1csc(C(C)C)n1.CC(F)COC(C)C.CCOC(C)C.COC(C)C.Cc1ncc(C(C)C)o1 |
| InChI | InChI=1S/C10H21NO.2C10H14O.C9H16N2S.2C9H13NO.C9H15NS.C9H12.C8H13N.2C8H11N.2C7H10N2.C7H11NO.C6H12F2O.C6H13FO.C5H10F2O.C5H11FO.C5H12O.C4H10O.3C4H10/c1-10(2)12-9-8-11-6-4-3-5-7-11;2*1-9(2)11-8-10-6-4-3-5-7-10;1-6(2)8-5-12-9(11-8)10-7(3)4;2*1-8(2)11-7-9-5-3-4-6-10-9;1-6(2)8-5-11-9(10-8)7(3)4;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-4-6-9(8)3;2*1-7(2)8-5-3-4-6-9-8;1-6(2)7-5-8-3-4-9-7;1-6(2)7-3-4-8-5-9-7;1-5(2)7-4-8-6(3)9-7;1-5(2)9-4-6(3,7)8;1-5(2)8-4-6(3)7;1-4(2)8-5(3,6)7;1-4(2)7-5(3)6;1-4-6-5(2)3;1-4(2)5-3;3*1-4(2)3/h10H,3-9H2,1-2H3;2*3-7,9H,8H2,1-2H3;5-7H,1-4H3,(H,10,11);2*3-6,8H,7H2,1-2H3;5-7H,1-4H3;3-8H,1-2H3;4-7H,1-3H3;2*3-7H,1-2H3;2*3-6H,1-2H3;4-5H,1-3H3;5H,4H2,1-3H3;5-6H,4H2,1-3H3;4H,1-3H3;4-5H,1-3H3;5H,4H2,1-3H3;4H,1-3H3;3*4H,1-3H3 |
| InChIKey | ZHGLMBHEJSSUBR-UHFFFAOYSA-N |
| XLogP | 47.33 |
| TPSA | 276.66 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 197 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2808.26 |
| LogP ≤ 5 | 47.33 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 28 |
Frequently Asked Questions
What is the IUPAC name of Cumene;2-(1,1-difluoroethoxy)propane;2,2-difluoro-1-propan-2-yloxypropane;N,4-di(propan-2-yl)-1,3-thiazol-2-amine;2,4-di(propan-2-yl)-1,3-thiazole;2-ethoxypropane;2-(1-fluoroethoxy)propane;2-fluoro-1-propan-2-yloxypropane;2-methoxypropane;tris(2-methylpropane);2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-2-propan-2-ylpyrrole;1-(2-propan-2-yloxyethyl)piperidine;bis(propan-2-yloxymethylbenzene);bis(2-(propan-2-yloxymethyl)pyridine);2-propan-2-ylpyrazine;bis(2-propan-2-ylpyridine);4-propan-2-ylpyrimidine?
The IUPAC name of Cumene;2-(1,1-difluoroethoxy)propane;2,2-difluoro-1-propan-2-yloxypropane;N,4-di(propan-2-yl)-1,3-thiazol-2-amine;2,4-di(propan-2-yl)-1,3-thiazole;2-ethoxypropane;2-(1-fluoroethoxy)propane;2-fluoro-1-propan-2-yloxypropane;2-methoxypropane;tris(2-methylpropane);2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-2-propan-2-ylpyrrole;1-(2-propan-2-yloxyethyl)piperidine;bis(propan-2-yloxymethylbenzene);bis(2-(propan-2-yloxymethyl)pyridine);2-propan-2-ylpyrazine;bis(2-propan-2-ylpyridine);4-propan-2-ylpyrimidine (CID 162119836) is cumene;2-(1,1-difluoroethoxy)propane;2,2-difluoro-1-propan-2-yloxypropane;N,4-di(propan-2-yl)-1,3-thiazol-2-amine;2,4-di(propan-2-yl)-1,3-thiazole;2-ethoxypropane;2-(1-fluoroethoxy)propane;2-fluoro-1-propan-2-yloxypropane;2-methoxypropane;tris(2-methylpropane);2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-2-propan-2-ylpyrrole;1-(2-propan-2-yloxyethyl)piperidine;bis(propan-2-yloxymethylbenzene);bis(2-(propan-2-yloxymethyl)pyridine);2-propan-2-ylpyrazine;bis(2-propan-2-ylpyridine);4-propan-2-ylpyrimidine.
What is the SMILES notation for Cumene;2-(1,1-difluoroethoxy)propane;2,2-difluoro-1-propan-2-yloxypropane;N,4-di(propan-2-yl)-1,3-thiazol-2-amine;2,4-di(propan-2-yl)-1,3-thiazole;2-ethoxypropane;2-(1-fluoroethoxy)propane;2-fluoro-1-propan-2-yloxypropane;2-methoxypropane;tris(2-methylpropane);2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-2-propan-2-ylpyrrole;1-(2-propan-2-yloxyethyl)piperidine;bis(propan-2-yloxymethylbenzene);bis(2-(propan-2-yloxymethyl)pyridine);2-propan-2-ylpyrazine;bis(2-propan-2-ylpyridine);4-propan-2-ylpyrimidine?
The canonical SMILES for Cumene;2-(1,1-difluoroethoxy)propane;2,2-difluoro-1-propan-2-yloxypropane;N,4-di(propan-2-yl)-1,3-thiazol-2-amine;2,4-di(propan-2-yl)-1,3-thiazole;2-ethoxypropane;2-(1-fluoroethoxy)propane;2-fluoro-1-propan-2-yloxypropane;2-methoxypropane;tris(2-methylpropane);2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-2-propan-2-ylpyrrole;1-(2-propan-2-yloxyethyl)piperidine;bis(propan-2-yloxymethylbenzene);bis(2-(propan-2-yloxymethyl)pyridine);2-propan-2-ylpyrazine;bis(2-propan-2-ylpyridine);4-propan-2-ylpyrimidine is CC(C)C.CC(C)C.CC(C)C.CC(C)Nc1nc(C(C)C)cs1.CC(C)OC(C)(F)F.CC(C)OC(C)F.CC(C)OCC(C)(F)F.CC(C)OCCN1CCCCC1.CC(C)OCc1ccccc1.CC(C)OCc1ccccc1.CC(C)OCc1ccccn1.CC(C)OCc1ccccn1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1ccccn1.CC(C)c1cccn1C.CC(C)c1ccncn1.CC(C)c1cnccn1.CC(C)c1csc(C(C)C)n1.CC(F)COC(C)C.CCOC(C)C.COC(C)C.Cc1ncc(C(C)C)o1.
What is the InChIKey of Cumene;2-(1,1-difluoroethoxy)propane;2,2-difluoro-1-propan-2-yloxypropane;N,4-di(propan-2-yl)-1,3-thiazol-2-amine;2,4-di(propan-2-yl)-1,3-thiazole;2-ethoxypropane;2-(1-fluoroethoxy)propane;2-fluoro-1-propan-2-yloxypropane;2-methoxypropane;tris(2-methylpropane);2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-2-propan-2-ylpyrrole;1-(2-propan-2-yloxyethyl)piperidine;bis(propan-2-yloxymethylbenzene);bis(2-(propan-2-yloxymethyl)pyridine);2-propan-2-ylpyrazine;bis(2-propan-2-ylpyridine);4-propan-2-ylpyrimidine?
The InChIKey is ZHGLMBHEJSSUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO.2C10H14O.C9H16N2S.2C9H13NO.C9H15NS.C9H12.C8H13N.2C8H11N.2C7H10N2.C7H11NO.C6H12F2O.C6H13FO.C5H10F2O.C5H11FO.C5H12O.C4H10O.3C4H10/c1-10(2)12-9-8-11-6-4-3-5-7-11;2*1-9(2)11-8-10-6-4-3-5-7-10;1-6(2)8-5-12-9(11-8)10-7(3)4;2*1-8(2)11-7-9-5-3-4-6-10-9;1-6(2)8-5-11-9(10-8)7(3)4;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-4-6-9(8)3;2*1-7(2)8-5-3-4-6-9-8;1-6(2)7-5-8-3-4-9-7;1-6(2)7-3-4-8-5-9-7;1-5(2)7-4-8-6(3)9-7;1-5(2)9-4-6(3,7)8;1-5(2)8-4-6(3)7;1-4(2)8-5(3,6)7;1-4(2)7-5(3)6;1-4-6-5(2)3;1-4(2)5-3;3*1-4(2)3/h10H,3-9H2,1-2H3;2*3-7,9H,8H2,1-2H3;5-7H,1-4H3,(H,10,11);2*3-6,8H,7H2,1-2H3;5-7H,1-4H3;3-8H,1-2H3;4-7H,1-3H3;2*3-7H,1-2H3;2*3-6H,1-2H3;4-5H,1-3H3;5H,4H2,1-3H3;5-6H,4H2,1-3H3;4H,1-3H3;4-5H,1-3H3;5H,4H2,1-3H3;4H,1-3H3;3*4H,1-3H3.
What are the key properties of Cumene;2-(1,1-difluoroethoxy)propane;2,2-difluoro-1-propan-2-yloxypropane;N,4-di(propan-2-yl)-1,3-thiazol-2-amine;2,4-di(propan-2-yl)-1,3-thiazole;2-ethoxypropane;2-(1-fluoroethoxy)propane;2-fluoro-1-propan-2-yloxypropane;2-methoxypropane;tris(2-methylpropane);2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-2-propan-2-ylpyrrole;1-(2-propan-2-yloxyethyl)piperidine;bis(propan-2-yloxymethylbenzene);bis(2-(propan-2-yloxymethyl)pyridine);2-propan-2-ylpyrazine;bis(2-propan-2-ylpyridine);4-propan-2-ylpyrimidine?
Cumene;2-(1,1-difluoroethoxy)propane;2,2-difluoro-1-propan-2-yloxypropane;N,4-di(propan-2-yl)-1,3-thiazol-2-amine;2,4-di(propan-2-yl)-1,3-thiazole;2-ethoxypropane;2-(1-fluoroethoxy)propane;2-fluoro-1-propan-2-yloxypropane;2-methoxypropane;tris(2-methylpropane);2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-2-propan-2-ylpyrrole;1-(2-propan-2-yloxyethyl)piperidine;bis(propan-2-yloxymethylbenzene);bis(2-(propan-2-yloxymethyl)pyridine);2-propan-2-ylpyrazine;bis(2-propan-2-ylpyridine);4-propan-2-ylpyrimidine has a molecular weight of 2808.26 g/mol, XLogP of 47.33, 41 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for Cumene;2-(1,1-difluoroethoxy)propane;2,2-difluoro-1-propan-2-yloxypropane;N,4-di(propan-2-yl)-1,3-thiazol-2-amine;2,4-di(propan-2-yl)-1,3-thiazole;2-ethoxypropane;2-(1-fluoroethoxy)propane;2-fluoro-1-propan-2-yloxypropane;2-methoxypropane;tris(2-methylpropane);2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-2-propan-2-ylpyrrole;1-(2-propan-2-yloxyethyl)piperidine;bis(propan-2-yloxymethylbenzene);bis(2-(propan-2-yloxymethyl)pyridine);2-propan-2-ylpyrazine;bis(2-propan-2-ylpyridine);4-propan-2-ylpyrimidine is sourced from PubChem (CID 162119836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 162119836 — identifiers, structure, computed properties (public domain)
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