About tert-butylbenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-3-(trifluoromethyl)benzene
tert-butylbenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-3-(trifluoromethyl)benzene (PubChem CID 164960189) has the molecular formula C43H58ClF3
and a molecular weight of 667.38 g/mol. Its IUPAC name is tert-butylbenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-3-(trifluoromethyl)benzene.
Molecular Properties
| Compound Name | tert-butylbenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-3-(trifluoromethyl)benzene |
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| PubChem CID | 164960189 |
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| Molecular Formula | C43H58ClF3 |
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| Molecular Weight | 667.38 g/mol |
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| Exact Mass | 666.42 |
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| IUPAC Name | tert-butylbenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-3-(trifluoromethyl)benzene |
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| SMILES | CC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)(C)c1ccccc1.Cc1cc(C(C)(C)C)ccc1Cl.Cc1ccc(C(C)(C)C)cc1 |
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| InChI | InChI=1S/C11H15Cl.C11H13F3.C11H16.C10H14/c1-8-7-9(11(2,3)4)5-6-10(8)12;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-9-5-7-10(8-6-9)11(2,3)4;1-10(2,3)9-7-5-4-6-8-9/h5-7H,1-4H3;4-7H,1-3H3;5-8H,1-4H3;4-8H,1-3H3 |
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| InChIKey | BSRJZVDBAZLZDK-UHFFFAOYSA-N |
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| XLogP | 14.23 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 667.38 |
| LogP ≤ 5 | 14.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
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Frequently Asked Questions
What is the IUPAC name of tert-butylbenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-3-(trifluoromethyl)benzene?
The IUPAC name of tert-butylbenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-3-(trifluoromethyl)benzene (CID 164960189) is tert-butylbenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-3-(trifluoromethyl)benzene.
What is the SMILES notation for tert-butylbenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-3-(trifluoromethyl)benzene?
The canonical SMILES for tert-butylbenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-3-(trifluoromethyl)benzene is CC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)(C)c1ccccc1.Cc1cc(C(C)(C)C)ccc1Cl.Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of tert-butylbenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-3-(trifluoromethyl)benzene?
The InChIKey is BSRJZVDBAZLZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl.C11H13F3.C11H16.C10H14/c1-8-7-9(11(2,3)4)5-6-10(8)12;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-9-5-7-10(8-6-9)11(2,3)4;1-10(2,3)9-7-5-4-6-8-9/h5-7H,1-4H3;4-7H,1-3H3;5-8H,1-4H3;4-8H,1-3H3.
What are the key properties of tert-butylbenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-3-(trifluoromethyl)benzene?
tert-butylbenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-3-(trifluoromethyl)benzene has a molecular weight of 667.38 g/mol, XLogP of 14.23, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;4-tert-butyl-1-chloro-2-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 164960189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).