About tert-butylbenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-4-fluorobenzene;ethane
tert-butylbenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-4-fluorobenzene;ethane (PubChem CID 159434931) has the molecular formula C42H58ClF3
and a molecular weight of 655.37 g/mol. Its IUPAC name is tert-butylbenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-4-fluorobenzene;ethane.
Molecular Properties
| Compound Name | tert-butylbenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-4-fluorobenzene;ethane |
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| PubChem CID | 159434931 |
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| Molecular Formula | C42H58ClF3 |
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| Molecular Weight | 655.37 g/mol |
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| Exact Mass | 654.42 |
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| IUPAC Name | tert-butylbenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-4-fluorobenzene;ethane |
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| SMILES | CC.CC(C)(C)c1cc(F)cc(F)c1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccccc1 |
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| InChI | InChI=1S/C10H13Cl.C10H12F2.C10H13F.C10H14.C2H6/c1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)7-4-8(11)6-9(12)5-7;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)9-7-5-4-6-8-9;1-2/h4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;4-8H,1-3H3;1-2H3 |
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| InChIKey | LRLPNNMOUMZRCA-UHFFFAOYSA-N |
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| XLogP | 14.03 |
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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 | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 655.37 |
| LogP ≤ 5 | 14.03 |
| 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;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-4-fluorobenzene;ethane?
The IUPAC name of tert-butylbenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-4-fluorobenzene;ethane (CID 159434931) is tert-butylbenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-4-fluorobenzene;ethane.
What is the SMILES notation for tert-butylbenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-4-fluorobenzene;ethane?
The canonical SMILES for tert-butylbenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-4-fluorobenzene;ethane is CC.CC(C)(C)c1cc(F)cc(F)c1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccccc1.
What is the InChIKey of tert-butylbenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-4-fluorobenzene;ethane?
The InChIKey is LRLPNNMOUMZRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl.C10H12F2.C10H13F.C10H14.C2H6/c1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)7-4-8(11)6-9(12)5-7;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)9-7-5-4-6-8-9;1-2/h4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;4-8H,1-3H3;1-2H3.
What are the key properties of tert-butylbenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-4-fluorobenzene;ethane?
tert-butylbenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-4-fluorobenzene;ethane has a molecular weight of 655.37 g/mol, XLogP of 14.03, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-4-fluorobenzene;ethane is sourced from PubChem (CID 159434931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).