Cumene;2-(1,1-difluoroethoxy)propane;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;4-(2-propan-2-yloxyethyl)morpholine;bis(propan-2-yloxymethylbenzene);bis(2-(propan-2-yloxymethyl)pyridine);2-propan-2-ylpyrazine;tris(2-propan-2-ylpyridine);2-(2,2,2-trifluoroethoxy)propane
C162H278F7N13O13S2 — CID 160749675
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACcumene;2-(1,1-difluoroethoxy)propane;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;4-(2-propan-2-yloxyethyl)morpholine;bis(propan-2-yloxymethylbenzene);bis(2-(propan-2-yloxymethyl)pyridine);2-propan-2-ylpyrazine;tris(2-propan-2-ylpyridine);2-(2,2,2-trifluoroethoxy)propane
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(F)(F)F.CC(C)OCCN1CCOCC1.CC(C)OCc1ccccc1.CC(C)OCc1ccccc1.CC(C)OCc1ccccn1.CC(C)OCc1ccccn1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1ccccn1.CC(C)c1ccccn1.CC(C)c1cccn1C.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/2C10H14O.C9H16N2S.C9H19NO2.2C9H13NO.C9H15NS.C9H12.C8H13N.3C8H11N.C7H10N2.C7H11NO.C6H13FO.C5H9F3O.C5H10F2O.C5H11FO.C5H12O.C4H10O.3C4H10/c2*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;1-9(2)12-8-5-10-3-6-11-7-4-10;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;3*1-7(2)8-5-3-4-6-9-8;1-6(2)7-5-8-3-4-9-7;1-5(2)7-4-8-6(3)9-7;1-5(2)8-4-6(3)7;1-4(2)9-3-5(6,7)8;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/h2*3-7,9H,8H2,1-2H3;5-7H,1-4H3,(H,10,11);9H,3-8H2,1-2H3;2*3-6,8H,7H2,1-2H3;5-7H,1-4H3;3-8H,1-2H3;4-7H,1-3H3;3*3-7H,1-2H3;3-6H,1-2H3;4-5H,1-3H3;5-6H,4H2,1-3H3;4H,3H2,1-2H3;4H,1-3H3;4-5H,1-3H3;5H,4H2,1-3H3;4H,1-3H3;3*4H,1-3H3
InChIKeyRWQNSZWDROWWPP-UHFFFAOYSA-N
MW2813.20 g/mol
LogP46.69
Rot. Bonds40
About Cumene;2-(1,1-difluoroethoxy)propane;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;4-(2-propan-2-yloxyethyl)morpholine;bis(propan-2-yloxymethylbenzene);bis(2-(propan-2-yloxymethyl)pyridine);2-propan-2-ylpyrazine;tris(2-propan-2-ylpyridine);2-(2,2,2-trifluoroethoxy)propane
Cumene;2-(1,1-difluoroethoxy)propane;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;4-(2-propan-2-yloxyethyl)morpholine;bis(propan-2-yloxymethylbenzene);bis(2-(propan-2-yloxymethyl)pyridine);2-propan-2-ylpyrazine;tris(2-propan-2-ylpyridine);2-(2,2,2-trifluoroethoxy)propane (PubChem CID 160749675) has the molecular formula C162H278F7N13O13S2 and a molecular weight of 2813.20 g/mol. Its IUPAC name is cumene;2-(1,1-difluoroethoxy)propane;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;4-(2-propan-2-yloxyethyl)morpholine;bis(propan-2-yloxymethylbenzene);bis(2-(propan-2-yloxymethyl)pyridine);2-propan-2-ylpyrazine;tris(2-propan-2-ylpyridine);2-(2,2,2-trifluoroethoxy)propane.
Molecular Properties
| Compound Name | Cumene;2-(1,1-difluoroethoxy)propane;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;4-(2-propan-2-yloxyethyl)morpholine;bis(propan-2-yloxymethylbenzene);bis(2-(propan-2-yloxymethyl)pyridine);2-propan-2-ylpyrazine;tris(2-propan-2-ylpyridine);2-(2,2,2-trifluoroethoxy)propane |
|---|---|
| PubChem CID | 160749675 |
| Molecular Formula | C162H278F7N13O13S2 |
| Molecular Weight | 2813.20 g/mol |
| Exact Mass | 2811.08 |
| IUPAC Name | cumene;2-(1,1-difluoroethoxy)propane;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;4-(2-propan-2-yloxyethyl)morpholine;bis(propan-2-yloxymethylbenzene);bis(2-(propan-2-yloxymethyl)pyridine);2-propan-2-ylpyrazine;tris(2-propan-2-ylpyridine);2-(2,2,2-trifluoroethoxy)propane |
| 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(F)(F)F.CC(C)OCCN1CCOCC1.CC(C)OCc1ccccc1.CC(C)OCc1ccccc1.CC(C)OCc1ccccn1.CC(C)OCc1ccccn1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1ccccn1.CC(C)c1ccccn1.CC(C)c1cccn1C.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/2C10H14O.C9H16N2S.C9H19NO2.2C9H13NO.C9H15NS.C9H12.C8H13N.3C8H11N.C7H10N2.C7H11NO.C6H13FO.C5H9F3O.C5H10F2O.C5H11FO.C5H12O.C4H10O.3C4H10/c2*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;1-9(2)12-8-5-10-3-6-11-7-4-10;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;3*1-7(2)8-5-3-4-6-9-8;1-6(2)7-5-8-3-4-9-7;1-5(2)7-4-8-6(3)9-7;1-5(2)8-4-6(3)7;1-4(2)9-3-5(6,7)8;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/h2*3-7,9H,8H2,1-2H3;5-7H,1-4H3,(H,10,11);9H,3-8H2,1-2H3;2*3-6,8H,7H2,1-2H3;5-7H,1-4H3;3-8H,1-2H3;4-7H,1-3H3;3*3-7H,1-2H3;3-6H,1-2H3;4-5H,1-3H3;5-6H,4H2,1-3H3;4H,3H2,1-2H3;4H,1-3H3;4-5H,1-3H3;5H,4H2,1-3H3;4H,1-3H3;3*4H,1-3H3 |
| InChIKey | RWQNSZWDROWWPP-UHFFFAOYSA-N |
| XLogP | 46.69 |
| TPSA | 273.00 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 197 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2813.20 |
| LogP ≤ 5 | 46.69 |
| 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;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;4-(2-propan-2-yloxyethyl)morpholine;bis(propan-2-yloxymethylbenzene);bis(2-(propan-2-yloxymethyl)pyridine);2-propan-2-ylpyrazine;tris(2-propan-2-ylpyridine);2-(2,2,2-trifluoroethoxy)propane?
The IUPAC name of Cumene;2-(1,1-difluoroethoxy)propane;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;4-(2-propan-2-yloxyethyl)morpholine;bis(propan-2-yloxymethylbenzene);bis(2-(propan-2-yloxymethyl)pyridine);2-propan-2-ylpyrazine;tris(2-propan-2-ylpyridine);2-(2,2,2-trifluoroethoxy)propane (CID 160749675) is cumene;2-(1,1-difluoroethoxy)propane;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;4-(2-propan-2-yloxyethyl)morpholine;bis(propan-2-yloxymethylbenzene);bis(2-(propan-2-yloxymethyl)pyridine);2-propan-2-ylpyrazine;tris(2-propan-2-ylpyridine);2-(2,2,2-trifluoroethoxy)propane.
What is the SMILES notation for Cumene;2-(1,1-difluoroethoxy)propane;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;4-(2-propan-2-yloxyethyl)morpholine;bis(propan-2-yloxymethylbenzene);bis(2-(propan-2-yloxymethyl)pyridine);2-propan-2-ylpyrazine;tris(2-propan-2-ylpyridine);2-(2,2,2-trifluoroethoxy)propane?
The canonical SMILES for Cumene;2-(1,1-difluoroethoxy)propane;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;4-(2-propan-2-yloxyethyl)morpholine;bis(propan-2-yloxymethylbenzene);bis(2-(propan-2-yloxymethyl)pyridine);2-propan-2-ylpyrazine;tris(2-propan-2-ylpyridine);2-(2,2,2-trifluoroethoxy)propane 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(F)(F)F.CC(C)OCCN1CCOCC1.CC(C)OCc1ccccc1.CC(C)OCc1ccccc1.CC(C)OCc1ccccn1.CC(C)OCc1ccccn1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1ccccn1.CC(C)c1ccccn1.CC(C)c1cccn1C.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;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;4-(2-propan-2-yloxyethyl)morpholine;bis(propan-2-yloxymethylbenzene);bis(2-(propan-2-yloxymethyl)pyridine);2-propan-2-ylpyrazine;tris(2-propan-2-ylpyridine);2-(2,2,2-trifluoroethoxy)propane?
The InChIKey is RWQNSZWDROWWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H14O.C9H16N2S.C9H19NO2.2C9H13NO.C9H15NS.C9H12.C8H13N.3C8H11N.C7H10N2.C7H11NO.C6H13FO.C5H9F3O.C5H10F2O.C5H11FO.C5H12O.C4H10O.3C4H10/c2*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;1-9(2)12-8-5-10-3-6-11-7-4-10;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;3*1-7(2)8-5-3-4-6-9-8;1-6(2)7-5-8-3-4-9-7;1-5(2)7-4-8-6(3)9-7;1-5(2)8-4-6(3)7;1-4(2)9-3-5(6,7)8;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/h2*3-7,9H,8H2,1-2H3;5-7H,1-4H3,(H,10,11);9H,3-8H2,1-2H3;2*3-6,8H,7H2,1-2H3;5-7H,1-4H3;3-8H,1-2H3;4-7H,1-3H3;3*3-7H,1-2H3;3-6H,1-2H3;4-5H,1-3H3;5-6H,4H2,1-3H3;4H,3H2,1-2H3;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;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;4-(2-propan-2-yloxyethyl)morpholine;bis(propan-2-yloxymethylbenzene);bis(2-(propan-2-yloxymethyl)pyridine);2-propan-2-ylpyrazine;tris(2-propan-2-ylpyridine);2-(2,2,2-trifluoroethoxy)propane?
Cumene;2-(1,1-difluoroethoxy)propane;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;4-(2-propan-2-yloxyethyl)morpholine;bis(propan-2-yloxymethylbenzene);bis(2-(propan-2-yloxymethyl)pyridine);2-propan-2-ylpyrazine;tris(2-propan-2-ylpyridine);2-(2,2,2-trifluoroethoxy)propane has a molecular weight of 2813.20 g/mol, XLogP of 46.69, 40 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;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;4-(2-propan-2-yloxyethyl)morpholine;bis(propan-2-yloxymethylbenzene);bis(2-(propan-2-yloxymethyl)pyridine);2-propan-2-ylpyrazine;tris(2-propan-2-ylpyridine);2-(2,2,2-trifluoroethoxy)propane is sourced from PubChem (CID 160749675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 160749675 — identifiers, structure, computed properties (public domain)
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