tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-3-chloro-5-methylbenzene;bis(4-tert-butyl-1-chloro-2-methylbenzene);4-tert-butyl-1-chloro-2-(trifluoromethyl)benzene;tert-butylcyclohexane;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-3-ethylbenzene;1-tert-butyl-3-ethynylbenzene;tris(1-tert-butyl-3-methylbenzene);tris(1-tert-butyl-4-methylbenzene);1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;2,2-dimethylhexane;2,2-dimethylpentane;4,4-dimethylpent-1-ene

C222H328Cl5F9 — CID 162190402

About tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-3-chloro-5-methylbenzene;bis(4-tert-butyl-1-chloro-2-methylbenzene);4-tert-butyl-1-chloro-2-(trifluoromethyl)benzene;tert-butylcyclohexane;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-3-ethylbenzene;1-tert-butyl-3-ethynylbenzene;tris(1-tert-butyl-3-methylbenzene);tris(1-tert-butyl-4-methylbenzene);1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;2,2-dimethylhexane;2,2-dimethylpentane;4,4-dimethylpent-1-ene

tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-3-chloro-5-methylbenzene;bis(4-tert-butyl-1-chloro-2-methylbenzene);4-tert-butyl-1-chloro-2-(trifluoromethyl)benzene;tert-butylcyclohexane;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-3-ethylbenzene;1-tert-butyl-3-ethynylbenzene;tris(1-tert-butyl-3-methylbenzene);tris(1-tert-butyl-4-methylbenzene);1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;2,2-dimethylhexane;2,2-dimethylpentane;4,4-dimethylpent-1-ene (PubChem CID 162190402) has the molecular formula C222H328Cl5F9 and a molecular weight of 3345.31 g/mol. Its IUPAC name is tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-3-chloro-5-methylbenzene;bis(4-tert-butyl-1-chloro-2-methylbenzene);4-tert-butyl-1-chloro-2-(trifluoromethyl)benzene;tert-butylcyclohexane;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-3-ethylbenzene;1-tert-butyl-3-ethynylbenzene;tris(1-tert-butyl-3-methylbenzene);tris(1-tert-butyl-4-methylbenzene);1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;2,2-dimethylhexane;2,2-dimethylpentane;4,4-dimethylpent-1-ene.

Molecular Properties

• Compound Name: tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-3-chloro-5-methylbenzene;bis(4-tert-butyl-1-chloro-2-methylbenzene);4-tert-butyl-1-chloro-2-(trifluoromethyl)benzene;tert-butylcyclohexane;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-3-ethylbenzene;1-tert-butyl-3-ethynylbenzene;tris(1-tert-butyl-3-methylbenzene);tris(1-tert-butyl-4-methylbenzene);1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;2,2-dimethylhexane;2,2-dimethylpentane;4,4-dimethylpent-1-ene
• PubChem CID: 162190402
• Molecular Formula: C222H328Cl5F9
• Molecular Weight: 3345.31 g/mol
• Exact Mass: 3340.40
• IUPAC Name: tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-3-chloro-5-methylbenzene;bis(4-tert-butyl-1-chloro-2-methylbenzene);4-tert-butyl-1-chloro-2-(trifluoromethyl)benzene;tert-butylcyclohexane;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-3-ethylbenzene;1-tert-butyl-3-ethynylbenzene;tris(1-tert-butyl-3-methylbenzene);tris(1-tert-butyl-4-methylbenzene);1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;2,2-dimethylhexane;2,2-dimethylpentane;4,4-dimethylpent-1-ene
• SMILES: C#Cc1cccc(C(C)(C)C)c1.C=CCC(C)(C)C.CC(C)(C)C1CCCCC1.CC(C)(C)c1ccc(Cl)c(C(F)(F)F)c1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1ccccc1.CCCC(C)(C)C.CCCCC(C)(C)C.CCc1cccc(C(C)(C)C)c1.Cc1cc(C(C)(C)C)cc(C(F)(F)F)c1.Cc1cc(C(C)(C)C)ccc1Cl.Cc1cc(C(C)(C)C)ccc1Cl.Cc1cc(Cl)cc(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1C.Cc1ccc(C(C)(C)C)cc1C(F)(F)F.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1
• InChI: InChI=1S/2C12H15F3.2C12H18.C12H14.C11H12ClF3.3C11H15Cl.6C11H16.C10H13Cl.C10H20.C10H14.C8H18.C7H16.C7H14/c1-8-5-9(11(2,3)4)7-10(6-8)12(13,14)15;1-8-5-6-9(11(2,3)4)7-10(8)12(13,14)15;1-9-6-7-11(8-10(9)2)12(3,4)5;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;1-8-5-9(11(2,3)4)7-10(12)6-8;2*1-8-7-9(11(2,3)4)5-6-10(8)12;3*1-9-5-7-10(8-6-9)11(2,3)4;3*1-9-6-5-7-10(8-9)11(2,3)4;1-10(2,3)8-5-4-6-9(11)7-8;2*1-10(2,3)9-7-5-4-6-8-9;1-5-6-7-8(2,3)4;2*1-5-6-7(2,3)4/h2*5-7H,1-4H3;6-8H,1-5H3;6-9H,5H2,1-4H3;1,6-9H,2-4H3;4-6H,1-3H3;3*5-7H,1-4H3;6*5-8H,1-4H3;4-7H,1-3H3;9H,4-8H2,1-3H3;4-8H,1-3H3;5-7H2,1-4H3;5-6H2,1-4H3;5H,1,6H2,2-4H3
• InChIKey: ZQFMCLHVKOHVNI-UHFFFAOYSA-N
• XLogP: 73.88
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 236
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3345.31
LogP ≤ 5	73.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-3-chloro-5-methylbenzene;bis(4-tert-butyl-1-chloro-2-methylbenzene);4-tert-butyl-1-chloro-2-(trifluoromethyl)benzene;tert-butylcyclohexane;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-3-ethylbenzene;1-tert-butyl-3-ethynylbenzene;tris(1-tert-butyl-3-methylbenzene);tris(1-tert-butyl-4-methylbenzene);1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;2,2-dimethylhexane;2,2-dimethylpentane;4,4-dimethylpent-1-ene?

The IUPAC name of tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-3-chloro-5-methylbenzene;bis(4-tert-butyl-1-chloro-2-methylbenzene);4-tert-butyl-1-chloro-2-(trifluoromethyl)benzene;tert-butylcyclohexane;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-3-ethylbenzene;1-tert-butyl-3-ethynylbenzene;tris(1-tert-butyl-3-methylbenzene);tris(1-tert-butyl-4-methylbenzene);1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;2,2-dimethylhexane;2,2-dimethylpentane;4,4-dimethylpent-1-ene (CID 162190402) is tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-3-chloro-5-methylbenzene;bis(4-tert-butyl-1-chloro-2-methylbenzene);4-tert-butyl-1-chloro-2-(trifluoromethyl)benzene;tert-butylcyclohexane;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-3-ethylbenzene;1-tert-butyl-3-ethynylbenzene;tris(1-tert-butyl-3-methylbenzene);tris(1-tert-butyl-4-methylbenzene);1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;2,2-dimethylhexane;2,2-dimethylpentane;4,4-dimethylpent-1-ene.

What is the SMILES notation for tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-3-chloro-5-methylbenzene;bis(4-tert-butyl-1-chloro-2-methylbenzene);4-tert-butyl-1-chloro-2-(trifluoromethyl)benzene;tert-butylcyclohexane;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-3-ethylbenzene;1-tert-butyl-3-ethynylbenzene;tris(1-tert-butyl-3-methylbenzene);tris(1-tert-butyl-4-methylbenzene);1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;2,2-dimethylhexane;2,2-dimethylpentane;4,4-dimethylpent-1-ene?

The canonical SMILES for tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-3-chloro-5-methylbenzene;bis(4-tert-butyl-1-chloro-2-methylbenzene);4-tert-butyl-1-chloro-2-(trifluoromethyl)benzene;tert-butylcyclohexane;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-3-ethylbenzene;1-tert-butyl-3-ethynylbenzene;tris(1-tert-butyl-3-methylbenzene);tris(1-tert-butyl-4-methylbenzene);1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;2,2-dimethylhexane;2,2-dimethylpentane;4,4-dimethylpent-1-ene is C#Cc1cccc(C(C)(C)C)c1.C=CCC(C)(C)C.CC(C)(C)C1CCCCC1.CC(C)(C)c1ccc(Cl)c(C(F)(F)F)c1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1ccccc1.CCCC(C)(C)C.CCCCC(C)(C)C.CCc1cccc(C(C)(C)C)c1.Cc1cc(C(C)(C)C)cc(C(F)(F)F)c1.Cc1cc(C(C)(C)C)ccc1Cl.Cc1cc(C(C)(C)C)ccc1Cl.Cc1cc(Cl)cc(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1C.Cc1ccc(C(C)(C)C)cc1C(F)(F)F.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.

What is the InChIKey of tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-3-chloro-5-methylbenzene;bis(4-tert-butyl-1-chloro-2-methylbenzene);4-tert-butyl-1-chloro-2-(trifluoromethyl)benzene;tert-butylcyclohexane;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-3-ethylbenzene;1-tert-butyl-3-ethynylbenzene;tris(1-tert-butyl-3-methylbenzene);tris(1-tert-butyl-4-methylbenzene);1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;2,2-dimethylhexane;2,2-dimethylpentane;4,4-dimethylpent-1-ene?

The InChIKey is ZQFMCLHVKOHVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H15F3.2C12H18.C12H14.C11H12ClF3.3C11H15Cl.6C11H16.C10H13Cl.C10H20.C10H14.C8H18.C7H16.C7H14/c1-8-5-9(11(2,3)4)7-10(6-8)12(13,14)15;1-8-5-6-9(11(2,3)4)7-10(8)12(13,14)15;1-9-6-7-11(8-10(9)2)12(3,4)5;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;1-8-5-9(11(2,3)4)7-10(12)6-8;2*1-8-7-9(11(2,3)4)5-6-10(8)12;3*1-9-5-7-10(8-6-9)11(2,3)4;3*1-9-6-5-7-10(8-9)11(2,3)4;1-10(2,3)8-5-4-6-9(11)7-8;2*1-10(2,3)9-7-5-4-6-8-9;1-5-6-7-8(2,3)4;2*1-5-6-7(2,3)4/h2*5-7H,1-4H3;6-8H,1-5H3;6-9H,5H2,1-4H3;1,6-9H,2-4H3;4-6H,1-3H3;3*5-7H,1-4H3;6*5-8H,1-4H3;4-7H,1-3H3;9H,4-8H2,1-3H3;4-8H,1-3H3;5-7H2,1-4H3;5-6H2,1-4H3;5H,1,6H2,2-4H3.

What are the key properties of tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-3-chloro-5-methylbenzene;bis(4-tert-butyl-1-chloro-2-methylbenzene);4-tert-butyl-1-chloro-2-(trifluoromethyl)benzene;tert-butylcyclohexane;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-3-ethylbenzene;1-tert-butyl-3-ethynylbenzene;tris(1-tert-butyl-3-methylbenzene);tris(1-tert-butyl-4-methylbenzene);1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;2,2-dimethylhexane;2,2-dimethylpentane;4,4-dimethylpent-1-ene?

tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-3-chloro-5-methylbenzene;bis(4-tert-butyl-1-chloro-2-methylbenzene);4-tert-butyl-1-chloro-2-(trifluoromethyl)benzene;tert-butylcyclohexane;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-3-ethylbenzene;1-tert-butyl-3-ethynylbenzene;tris(1-tert-butyl-3-methylbenzene);tris(1-tert-butyl-4-methylbenzene);1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;2,2-dimethylhexane;2,2-dimethylpentane;4,4-dimethylpent-1-ene has a molecular weight of 3345.31 g/mol, XLogP of 73.88, 5 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-3-chlorobenzene;1-tert-butyl-3-chloro-5-methylbenzene;bis(4-tert-butyl-1-chloro-2-methylbenzene);4-tert-butyl-1-chloro-2-(trifluoromethyl)benzene;tert-butylcyclohexane;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-3-ethylbenzene;1-tert-butyl-3-ethynylbenzene;tris(1-tert-butyl-3-methylbenzene);tris(1-tert-butyl-4-methylbenzene);1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;2,2-dimethylhexane;2,2-dimethylpentane;4,4-dimethylpent-1-ene is sourced from PubChem (CID 162190402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).