C218H330ClF2N7O16S3 — CID 160839271
3-tert-butylbenzamide;2-tert-butylbenzoic acid;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-N,N-dimethylbenzamide;3-tert-butyl-N,N-dimethylbenzenesulfonamide;1-tert-butyl-2-ethylbenzene;4-tert-butyl-3-ethyl-N,N-dimethylaniline;4-tert-butyl-2-fluoro-1-methoxybenzene;3-tert-butyl-N-methylbenzamide;4-tert-butyl-N-methylbenzamide;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylsulfonylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-(4-tert-butylphenyl)ethanone;(3-tert-butylphenyl)methanol;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-2-propan-2-ylbenzene;methane (PubChem CID 160839271) has the molecular formula C218H330ClF2N7O16S3 and a molecular weight of 3474.72 g/mol. Its IUPAC name is 3-tert-butylbenzamide;2-tert-butylbenzoic acid;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-N,N-dimethylbenzamide;3-tert-butyl-N,N-dimethylbenzenesulfonamide;1-tert-butyl-2-ethylbenzene;4-tert-butyl-3-ethyl-N,N-dimethylaniline;4-tert-butyl-2-fluoro-1-methoxybenzene;3-tert-butyl-N-methylbenzamide;4-tert-butyl-N-methylbenzamide;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylsulfonylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-(4-tert-butylphenyl)ethanone;(3-tert-butylphenyl)methanol;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-2-propan-2-ylbenzene;methane.
| Compound Name | 3-tert-butylbenzamide;2-tert-butylbenzoic acid;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-N,N-dimethylbenzamide;3-tert-butyl-N,N-dimethylbenzenesulfonamide;1-tert-butyl-2-ethylbenzene;4-tert-butyl-3-ethyl-N,N-dimethylaniline;4-tert-butyl-2-fluoro-1-methoxybenzene;3-tert-butyl-N-methylbenzamide;4-tert-butyl-N-methylbenzamide;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylsulfonylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-(4-tert-butylphenyl)ethanone;(3-tert-butylphenyl)methanol;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-2-propan-2-ylbenzene;methane |
|---|---|
| PubChem CID | 160839271 |
| Molecular Formula | C218H330ClF2N7O16S3 |
| Molecular Weight | 3474.72 g/mol |
| Exact Mass | 3471.40 |
| IUPAC Name | 3-tert-butylbenzamide;2-tert-butylbenzoic acid;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-N,N-dimethylbenzamide;3-tert-butyl-N,N-dimethylbenzenesulfonamide;1-tert-butyl-2-ethylbenzene;4-tert-butyl-3-ethyl-N,N-dimethylaniline;4-tert-butyl-2-fluoro-1-methoxybenzene;3-tert-butyl-N-methylbenzamide;4-tert-butyl-N-methylbenzamide;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylsulfonylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-(4-tert-butylphenyl)ethanone;(3-tert-butylphenyl)methanol;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-2-propan-2-ylbenzene;methane |
| SMILES | C.C.C.C.C.C.CC(=O)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(F)c(Cl)c1.CC(C)(C)c1ccc(N2CCOCC2)cc1.CC(C)(C)c1ccc(S(C)(=O)=O)cc1.CC(C)(C)c1cccc(C(N)=O)c1.CC(C)(C)c1cccc(CO)c1.CC(C)(C)c1cccc(S(C)(=O)=O)c1.CC(C)(C)c1ccccc1C(=O)O.CC(C)c1ccccc1C(C)(C)C.CCc1cc(N(C)C)ccc1C(C)(C)C.CCc1ccccc1C(C)(C)C.CN(C)C(=O)c1ccc(C(C)(C)C)cc1.CN(C)S(=O)(=O)c1cccc(C(C)(C)C)c1.CNC(=O)c1ccc(C(C)(C)C)cc1.CNC(=O)c1cccc(C(C)(C)C)c1.COc1ccc(C(C)(C)C)cc1F.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C |
| InChI | InChI=1S/C14H21NO.C14H23N.C13H19NO.C13H20.C12H19NO2S.2C12H17NO.C12H16O.C12H18.C11H15FO.C11H15NO.2C11H16O2S.C11H14O2.C11H16O.2C11H16.C10H12ClF.6CH4/c1-14(2,3)12-4-6-13(7-5-12)15-8-10-16-11-9-15;1-7-11-10-12(15(5)6)8-9-13(11)14(2,3)4;1-13(2,3)11-8-6-10(7-9-11)12(15)14(4)5;1-10(2)11-8-6-7-9-12(11)13(3,4)5;1-12(2,3)10-7-6-8-11(9-10)16(14,15)13(4)5;1-12(2,3)10-7-5-9(6-8-10)11(14)13-4;1-12(2,3)10-7-5-6-9(8-10)11(14)13-4;1-9(13)10-5-7-11(8-6-10)12(2,3)4;1-5-10-8-6-7-9-11(10)12(2,3)4;1-11(2,3)8-5-6-10(13-4)9(12)7-8;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-11(2,3)9-5-7-10(8-6-9)14(4,12)13;1-11(2,3)9-6-5-7-10(8-9)14(4,12)13;1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-11(2,3)10-6-4-5-9(7-10)8-12;2*1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)7-4-5-9(12)8(11)6-7;;;;;;/h4-7H,8-11H2,1-3H3;8-10H,7H2,1-6H3;6-9H,1-5H3;6-10H,1-5H3;6-9H,1-5H3;2*5-8H,1-4H3,(H,13,14);5-8H,1-4H3;6-9H,5H2,1-4H3;5-7H,1-4H3;4-7H,1-3H3,(H2,12,13);2*5-8H,1-4H3;4-7H,1-3H3,(H,12,13);4-7,12H,8H2,1-3H3;2*5-8H,1-4H3;4-6H,1-3H3;6*1H4 |
| InChIKey | SHUVJNPWWANYKL-UHFFFAOYSA-N |
| XLogP | 56.21 |
| TPSA | 326.80 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 247 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3474.72 |
| LogP ≤ 5 | 56.21 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 17 |