1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;4-tert-butyl-1-(2-methylsulfonylethyl)piperidine;2-tert-butylphenol;2-(4-tert-butylpiperidin-1-yl)ethanol;1-(4-tert-butylpiperidin-1-yl)ethanone;3-(4-tert-butylpiperidin-1-yl)propanenitrile;1-tert-butyl-2-propan-2-ylbenzene;1-(3,3-dimethylbutyl)-4-ethylpiperazine;1-(3,3-dimethylbutyl)pyrrolidine;4-methyl-3-propan-2-ylpyridine
C185H308F6N10O5S — CID 159902074
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;4-tert-butyl-1-(2-methylsulfonylethyl)piperidine;2-tert-butylphenol;2-(4-tert-butylpiperidin-1-yl)ethanol;1-(4-tert-butylpiperidin-1-yl)ethanone;3-(4-tert-butylpiperidin-1-yl)propanenitrile;1-tert-butyl-2-propan-2-ylbenzene;1-(3,3-dimethylbutyl)-4-ethylpiperazine;1-(3,3-dimethylbutyl)pyrrolidine;4-methyl-3-propan-2-ylpyridine
SMILESCC(=O)N1CCC(C(C)(C)C)CC1.CC(C)(C)C1CCN(CCC#N)CC1.CC(C)(C)C1CCN(CCO)CC1.CC(C)(C)C1CCN(CCS(C)(=O)=O)CC1.CC(C)(C)CCN1CCCC1.CC(C)(C)c1c(F)cccc1F.CC(C)(C)c1cc(F)cc(F)c1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1ccccc1O.CC(C)c1ccccc1C(C)(C)C.CCN1CCN(CCC(C)(C)C)CC1.CN1CCC(C(C)(C)C)CC1.Cc1cc(C)cc(C(C)(C)C)c1.Cc1cccc(C)c1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccncc1C(C)C
InChIInChI=1S/C13H20.C12H22N2.C12H26N2.C12H25NO2S.2C12H18.C11H21NO.C11H23NO.C11H16.2C10H12F2.2C10H13F.2C10H21N.C10H14O.C9H13N/c1-10(2)11-8-6-7-9-12(11)13(3,4)5;1-12(2,3)11-5-9-14(10-6-11)8-4-7-13;1-5-13-8-10-14(11-9-13)7-6-12(2,3)4;1-12(2,3)11-5-7-13(8-6-11)9-10-16(4,14)15;1-9-6-10(2)8-11(7-9)12(3,4)5;1-9-7-6-8-10(2)11(9)12(3,4)5;1-9(13)12-7-5-10(6-8-12)11(2,3)4;1-11(2,3)10-4-6-12(7-5-10)8-9-13;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)7-4-8(11)6-9(12)5-7;1-10(2,3)9-7(11)5-4-6-8(9)12;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)9-5-7-11(4)8-6-9;1-10(2,3)6-9-11-7-4-5-8-11;1-10(2,3)8-6-4-5-7-9(8)11;1-7(2)9-6-10-5-4-8(9)3/h6-10H,1-5H3;11H,4-6,8-10H2,1-3H3;5-11H2,1-4H3;11H,5-10H2,1-4H3;2*6-8H,1-5H3;10H,5-8H2,1-4H3;10,13H,4-9H2,1-3H3;5-8H,1-4H3;2*4-6H,1-3H3;2*4-7H,1-3H3;9H,5-8H2,1-4H3;4-9H2,1-3H3;4-7,11H,1-3H3;4-7H,1-3H3
InChIKeyNWCADIUJDNGABW-UHFFFAOYSA-N
MW2898.62 g/mol
LogP48.00
Rot. Bonds14
About 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;4-tert-butyl-1-(2-methylsulfonylethyl)piperidine;2-tert-butylphenol;2-(4-tert-butylpiperidin-1-yl)ethanol;1-(4-tert-butylpiperidin-1-yl)ethanone;3-(4-tert-butylpiperidin-1-yl)propanenitrile;1-tert-butyl-2-propan-2-ylbenzene;1-(3,3-dimethylbutyl)-4-ethylpiperazine;1-(3,3-dimethylbutyl)pyrrolidine;4-methyl-3-propan-2-ylpyridine
1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;4-tert-butyl-1-(2-methylsulfonylethyl)piperidine;2-tert-butylphenol;2-(4-tert-butylpiperidin-1-yl)ethanol;1-(4-tert-butylpiperidin-1-yl)ethanone;3-(4-tert-butylpiperidin-1-yl)propanenitrile;1-tert-butyl-2-propan-2-ylbenzene;1-(3,3-dimethylbutyl)-4-ethylpiperazine;1-(3,3-dimethylbutyl)pyrrolidine;4-methyl-3-propan-2-ylpyridine (PubChem CID 159902074) has the molecular formula C185H308F6N10O5S and a molecular weight of 2898.62 g/mol. Its IUPAC name is 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;4-tert-butyl-1-(2-methylsulfonylethyl)piperidine;2-tert-butylphenol;2-(4-tert-butylpiperidin-1-yl)ethanol;1-(4-tert-butylpiperidin-1-yl)ethanone;3-(4-tert-butylpiperidin-1-yl)propanenitrile;1-tert-butyl-2-propan-2-ylbenzene;1-(3,3-dimethylbutyl)-4-ethylpiperazine;1-(3,3-dimethylbutyl)pyrrolidine;4-methyl-3-propan-2-ylpyridine.
Molecular Properties
| Compound Name | 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;4-tert-butyl-1-(2-methylsulfonylethyl)piperidine;2-tert-butylphenol;2-(4-tert-butylpiperidin-1-yl)ethanol;1-(4-tert-butylpiperidin-1-yl)ethanone;3-(4-tert-butylpiperidin-1-yl)propanenitrile;1-tert-butyl-2-propan-2-ylbenzene;1-(3,3-dimethylbutyl)-4-ethylpiperazine;1-(3,3-dimethylbutyl)pyrrolidine;4-methyl-3-propan-2-ylpyridine |
|---|---|
| PubChem CID | 159902074 |
| Molecular Formula | C185H308F6N10O5S |
| Molecular Weight | 2898.62 g/mol |
| Exact Mass | 2896.38 |
| IUPAC Name | 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;4-tert-butyl-1-(2-methylsulfonylethyl)piperidine;2-tert-butylphenol;2-(4-tert-butylpiperidin-1-yl)ethanol;1-(4-tert-butylpiperidin-1-yl)ethanone;3-(4-tert-butylpiperidin-1-yl)propanenitrile;1-tert-butyl-2-propan-2-ylbenzene;1-(3,3-dimethylbutyl)-4-ethylpiperazine;1-(3,3-dimethylbutyl)pyrrolidine;4-methyl-3-propan-2-ylpyridine |
| SMILES | CC(=O)N1CCC(C(C)(C)C)CC1.CC(C)(C)C1CCN(CCC#N)CC1.CC(C)(C)C1CCN(CCO)CC1.CC(C)(C)C1CCN(CCS(C)(=O)=O)CC1.CC(C)(C)CCN1CCCC1.CC(C)(C)c1c(F)cccc1F.CC(C)(C)c1cc(F)cc(F)c1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1ccccc1O.CC(C)c1ccccc1C(C)(C)C.CCN1CCN(CCC(C)(C)C)CC1.CN1CCC(C(C)(C)C)CC1.Cc1cc(C)cc(C(C)(C)C)c1.Cc1cccc(C)c1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccncc1C(C)C |
| InChI | InChI=1S/C13H20.C12H22N2.C12H26N2.C12H25NO2S.2C12H18.C11H21NO.C11H23NO.C11H16.2C10H12F2.2C10H13F.2C10H21N.C10H14O.C9H13N/c1-10(2)11-8-6-7-9-12(11)13(3,4)5;1-12(2,3)11-5-9-14(10-6-11)8-4-7-13;1-5-13-8-10-14(11-9-13)7-6-12(2,3)4;1-12(2,3)11-5-7-13(8-6-11)9-10-16(4,14)15;1-9-6-10(2)8-11(7-9)12(3,4)5;1-9-7-6-8-10(2)11(9)12(3,4)5;1-9(13)12-7-5-10(6-8-12)11(2,3)4;1-11(2,3)10-4-6-12(7-5-10)8-9-13;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)7-4-8(11)6-9(12)5-7;1-10(2,3)9-7(11)5-4-6-8(9)12;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)9-5-7-11(4)8-6-9;1-10(2,3)6-9-11-7-4-5-8-11;1-10(2,3)8-6-4-5-7-9(8)11;1-7(2)9-6-10-5-4-8(9)3/h6-10H,1-5H3;11H,4-6,8-10H2,1-3H3;5-11H2,1-4H3;11H,5-10H2,1-4H3;2*6-8H,1-5H3;10H,5-8H2,1-4H3;10,13H,4-9H2,1-3H3;5-8H,1-4H3;2*4-6H,1-3H3;2*4-7H,1-3H3;9H,5-8H2,1-4H3;4-9H2,1-3H3;4-7,11H,1-3H3;4-7H,1-3H3 |
| InChIKey | NWCADIUJDNGABW-UHFFFAOYSA-N |
| XLogP | 48.00 |
| TPSA | 154.27 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 207 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2898.62 |
| LogP ≤ 5 | 48.00 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 14 |
Frequently Asked Questions
What is the IUPAC name of 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;4-tert-butyl-1-(2-methylsulfonylethyl)piperidine;2-tert-butylphenol;2-(4-tert-butylpiperidin-1-yl)ethanol;1-(4-tert-butylpiperidin-1-yl)ethanone;3-(4-tert-butylpiperidin-1-yl)propanenitrile;1-tert-butyl-2-propan-2-ylbenzene;1-(3,3-dimethylbutyl)-4-ethylpiperazine;1-(3,3-dimethylbutyl)pyrrolidine;4-methyl-3-propan-2-ylpyridine?
The IUPAC name of 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;4-tert-butyl-1-(2-methylsulfonylethyl)piperidine;2-tert-butylphenol;2-(4-tert-butylpiperidin-1-yl)ethanol;1-(4-tert-butylpiperidin-1-yl)ethanone;3-(4-tert-butylpiperidin-1-yl)propanenitrile;1-tert-butyl-2-propan-2-ylbenzene;1-(3,3-dimethylbutyl)-4-ethylpiperazine;1-(3,3-dimethylbutyl)pyrrolidine;4-methyl-3-propan-2-ylpyridine (CID 159902074) is 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;4-tert-butyl-1-(2-methylsulfonylethyl)piperidine;2-tert-butylphenol;2-(4-tert-butylpiperidin-1-yl)ethanol;1-(4-tert-butylpiperidin-1-yl)ethanone;3-(4-tert-butylpiperidin-1-yl)propanenitrile;1-tert-butyl-2-propan-2-ylbenzene;1-(3,3-dimethylbutyl)-4-ethylpiperazine;1-(3,3-dimethylbutyl)pyrrolidine;4-methyl-3-propan-2-ylpyridine.
What is the SMILES notation for 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;4-tert-butyl-1-(2-methylsulfonylethyl)piperidine;2-tert-butylphenol;2-(4-tert-butylpiperidin-1-yl)ethanol;1-(4-tert-butylpiperidin-1-yl)ethanone;3-(4-tert-butylpiperidin-1-yl)propanenitrile;1-tert-butyl-2-propan-2-ylbenzene;1-(3,3-dimethylbutyl)-4-ethylpiperazine;1-(3,3-dimethylbutyl)pyrrolidine;4-methyl-3-propan-2-ylpyridine?
The canonical SMILES for 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;4-tert-butyl-1-(2-methylsulfonylethyl)piperidine;2-tert-butylphenol;2-(4-tert-butylpiperidin-1-yl)ethanol;1-(4-tert-butylpiperidin-1-yl)ethanone;3-(4-tert-butylpiperidin-1-yl)propanenitrile;1-tert-butyl-2-propan-2-ylbenzene;1-(3,3-dimethylbutyl)-4-ethylpiperazine;1-(3,3-dimethylbutyl)pyrrolidine;4-methyl-3-propan-2-ylpyridine is CC(=O)N1CCC(C(C)(C)C)CC1.CC(C)(C)C1CCN(CCC#N)CC1.CC(C)(C)C1CCN(CCO)CC1.CC(C)(C)C1CCN(CCS(C)(=O)=O)CC1.CC(C)(C)CCN1CCCC1.CC(C)(C)c1c(F)cccc1F.CC(C)(C)c1cc(F)cc(F)c1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1ccccc1O.CC(C)c1ccccc1C(C)(C)C.CCN1CCN(CCC(C)(C)C)CC1.CN1CCC(C(C)(C)C)CC1.Cc1cc(C)cc(C(C)(C)C)c1.Cc1cccc(C)c1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccncc1C(C)C.
What is the InChIKey of 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;4-tert-butyl-1-(2-methylsulfonylethyl)piperidine;2-tert-butylphenol;2-(4-tert-butylpiperidin-1-yl)ethanol;1-(4-tert-butylpiperidin-1-yl)ethanone;3-(4-tert-butylpiperidin-1-yl)propanenitrile;1-tert-butyl-2-propan-2-ylbenzene;1-(3,3-dimethylbutyl)-4-ethylpiperazine;1-(3,3-dimethylbutyl)pyrrolidine;4-methyl-3-propan-2-ylpyridine?
The InChIKey is NWCADIUJDNGABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20.C12H22N2.C12H26N2.C12H25NO2S.2C12H18.C11H21NO.C11H23NO.C11H16.2C10H12F2.2C10H13F.2C10H21N.C10H14O.C9H13N/c1-10(2)11-8-6-7-9-12(11)13(3,4)5;1-12(2,3)11-5-9-14(10-6-11)8-4-7-13;1-5-13-8-10-14(11-9-13)7-6-12(2,3)4;1-12(2,3)11-5-7-13(8-6-11)9-10-16(4,14)15;1-9-6-10(2)8-11(7-9)12(3,4)5;1-9-7-6-8-10(2)11(9)12(3,4)5;1-9(13)12-7-5-10(6-8-12)11(2,3)4;1-11(2,3)10-4-6-12(7-5-10)8-9-13;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)7-4-8(11)6-9(12)5-7;1-10(2,3)9-7(11)5-4-6-8(9)12;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)9-5-7-11(4)8-6-9;1-10(2,3)6-9-11-7-4-5-8-11;1-10(2,3)8-6-4-5-7-9(8)11;1-7(2)9-6-10-5-4-8(9)3/h6-10H,1-5H3;11H,4-6,8-10H2,1-3H3;5-11H2,1-4H3;11H,5-10H2,1-4H3;2*6-8H,1-5H3;10H,5-8H2,1-4H3;10,13H,4-9H2,1-3H3;5-8H,1-4H3;2*4-6H,1-3H3;2*4-7H,1-3H3;9H,5-8H2,1-4H3;4-9H2,1-3H3;4-7,11H,1-3H3;4-7H,1-3H3.
What are the key properties of 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;4-tert-butyl-1-(2-methylsulfonylethyl)piperidine;2-tert-butylphenol;2-(4-tert-butylpiperidin-1-yl)ethanol;1-(4-tert-butylpiperidin-1-yl)ethanone;3-(4-tert-butylpiperidin-1-yl)propanenitrile;1-tert-butyl-2-propan-2-ylbenzene;1-(3,3-dimethylbutyl)-4-ethylpiperazine;1-(3,3-dimethylbutyl)pyrrolidine;4-methyl-3-propan-2-ylpyridine?
1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;4-tert-butyl-1-(2-methylsulfonylethyl)piperidine;2-tert-butylphenol;2-(4-tert-butylpiperidin-1-yl)ethanol;1-(4-tert-butylpiperidin-1-yl)ethanone;3-(4-tert-butylpiperidin-1-yl)propanenitrile;1-tert-butyl-2-propan-2-ylbenzene;1-(3,3-dimethylbutyl)-4-ethylpiperazine;1-(3,3-dimethylbutyl)pyrrolidine;4-methyl-3-propan-2-ylpyridine has a molecular weight of 2898.62 g/mol, XLogP of 48.00, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;4-tert-butyl-1-(2-methylsulfonylethyl)piperidine;2-tert-butylphenol;2-(4-tert-butylpiperidin-1-yl)ethanol;1-(4-tert-butylpiperidin-1-yl)ethanone;3-(4-tert-butylpiperidin-1-yl)propanenitrile;1-tert-butyl-2-propan-2-ylbenzene;1-(3,3-dimethylbutyl)-4-ethylpiperazine;1-(3,3-dimethylbutyl)pyrrolidine;4-methyl-3-propan-2-ylpyridine is sourced from PubChem (CID 159902074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159902074 — identifiers, structure, computed properties (public domain)
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