C161H202Cl5F23N2O8S — CID 159251262
tert-butylbenzene;1-tert-butyl-3,5-bis(trifluoromethyl)benzene;1-tert-butyl-3-chlorobenzene;5-tert-butyl-2-chlorophenol;4-tert-butyl-1-chloro-2-(trifluoromethyl)benzene;1-tert-butyl-3,5-dichlorobenzene;1-tert-butyl-3-ethylbenzene;1-tert-butyl-3-ethynylbenzene;5-tert-butyl-2-methylphenol;1-tert-butyl-3-nitrobenzene;4-tert-butyl-1-nitro-2-(trifluoromethyl)benzene;4-tert-butylphenol;(4-tert-butylphenyl)-pentafluoro-λ6-sulfane;1-tert-butyl-4-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene (PubChem CID 159251262) has the molecular formula C161H202Cl5F23N2O8S and a molecular weight of 2939.68 g/mol. Its IUPAC name is tert-butylbenzene;1-tert-butyl-3,5-bis(trifluoromethyl)benzene;1-tert-butyl-3-chlorobenzene;5-tert-butyl-2-chlorophenol;4-tert-butyl-1-chloro-2-(trifluoromethyl)benzene;1-tert-butyl-3,5-dichlorobenzene;1-tert-butyl-3-ethylbenzene;1-tert-butyl-3-ethynylbenzene;5-tert-butyl-2-methylphenol;1-tert-butyl-3-nitrobenzene;4-tert-butyl-1-nitro-2-(trifluoromethyl)benzene;4-tert-butylphenol;(4-tert-butylphenyl)-pentafluoro-λ6-sulfane;1-tert-butyl-4-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene.
| Compound Name | tert-butylbenzene;1-tert-butyl-3,5-bis(trifluoromethyl)benzene;1-tert-butyl-3-chlorobenzene;5-tert-butyl-2-chlorophenol;4-tert-butyl-1-chloro-2-(trifluoromethyl)benzene;1-tert-butyl-3,5-dichlorobenzene;1-tert-butyl-3-ethylbenzene;1-tert-butyl-3-ethynylbenzene;5-tert-butyl-2-methylphenol;1-tert-butyl-3-nitrobenzene;4-tert-butyl-1-nitro-2-(trifluoromethyl)benzene;4-tert-butylphenol;(4-tert-butylphenyl)-pentafluoro-λ6-sulfane;1-tert-butyl-4-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene |
|---|---|
| PubChem CID | 159251262 |
| Molecular Formula | C161H202Cl5F23N2O8S |
| Molecular Weight | 2939.68 g/mol |
| Exact Mass | 2935.33 |
| IUPAC Name | tert-butylbenzene;1-tert-butyl-3,5-bis(trifluoromethyl)benzene;1-tert-butyl-3-chlorobenzene;5-tert-butyl-2-chlorophenol;4-tert-butyl-1-chloro-2-(trifluoromethyl)benzene;1-tert-butyl-3,5-dichlorobenzene;1-tert-butyl-3-ethylbenzene;1-tert-butyl-3-ethynylbenzene;5-tert-butyl-2-methylphenol;1-tert-butyl-3-nitrobenzene;4-tert-butyl-1-nitro-2-(trifluoromethyl)benzene;4-tert-butylphenol;(4-tert-butylphenyl)-pentafluoro-λ6-sulfane;1-tert-butyl-4-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene |
| SMILES | C#Cc1cccc(C(C)(C)C)c1.CC(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.CC(C)(C)c1cc(Cl)cc(Cl)c1.CC(C)(C)c1ccc(Cl)c(C(F)(F)F)c1.CC(C)(C)c1ccc(Cl)c(O)c1.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1ccc(OC(F)(F)F)cc1.CC(C)(C)c1ccc(S(F)(F)(F)(F)F)cc1.CC(C)(C)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1.CC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1cccc([N+](=O)[O-])c1.CC(C)(C)c1ccccc1.CCc1cccc(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)cc1O |
| InChI | InChI=1S/C12H12F6.C12H18.C12H14.C11H12ClF3.C11H12F3NO2.C11H13F3O.C11H13F3.C11H16O.C10H12Cl2.C10H13ClO.C10H13Cl.C10H13F5S.C10H13NO2.C10H14O.C10H14/c1-10(2,3)7-4-8(11(13,14)15)6-9(5-7)12(16,17)18;2*1-5-10-7-6-8-11(9-10)12(2,3)4;1-10(2,3)7-4-5-9(12)8(6-7)11(13,14)15;1-10(2,3)7-4-5-9(15(16)17)8(6-7)11(12,13)14;1-10(2,3)8-4-6-9(7-5-8)15-11(12,13)14;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-8-5-6-9(7-10(8)12)11(2,3)4;1-10(2,3)7-4-8(11)6-9(12)5-7;1-10(2,3)7-4-5-8(11)9(12)6-7;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-4-6-9(7-5-8)16(11,12,13,14)15;1-10(2,3)8-5-4-6-9(7-8)11(12)13;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)9-7-5-4-6-8-9/h4-6H,1-3H3;6-9H,5H2,1-4H3;1,6-9H,2-4H3;4-6H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;4-7H,1-3H3;5-7,12H,1-4H3;4-6H,1-3H3;4-6,12H,1-3H3;4-7H,1-3H3;4-7H,1-3H3;4-7H,1-3H3;4-7,11H,1-3H3;4-8H,1-3H3 |
| InChIKey | KVIDFMPXNPOLIG-UHFFFAOYSA-N |
| XLogP | 56.46 |
| TPSA | 156.20 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 200 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2939.68 |
| LogP ≤ 5 | 56.46 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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