1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene

C72H101F — CID 158267653

About 1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene

1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene (PubChem CID 158267653) has the molecular formula C72H101F and a molecular weight of 985.60 g/mol. Its IUPAC name is 1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene.

Molecular Properties

• Compound Name: 1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene
• PubChem CID: 158267653
• Molecular Formula: C72H101F
• Molecular Weight: 985.60 g/mol
• Exact Mass: 984.79
• IUPAC Name: 1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene
• SMILES: Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cc1cc(C)c(C)c(C)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C)c(C)c1.Cc1ccc(F)cc1.Cc1cccc(C)c1C.Cc1ccccc1C(C)(C)C
• InChI: InChI=1S/C15H24.2C11H16.C10H14.2C9H12.C7H7F/c1-11-8-12(14(2,3)4)10-13(9-11)15(5,6)7;1-9-5-7-10(8-6-9)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4;1-7-5-8(2)10(4)9(3)6-7;1-7-4-5-8(2)9(3)6-7;1-7-5-4-6-8(2)9(7)3;1-6-2-4-7(8)5-3-6/h8-10H,1-7H3;2*5-8H,1-4H3;5-6H,1-4H3;2*4-6H,1-3H3;2-5H,1H3
• InChIKey: GIQNFLOFBFBQSL-UHFFFAOYSA-N
• XLogP: 21.45
• TPSA: 0.00 Ų
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.60
LogP ≤ 5	21.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene?

The IUPAC name of 1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene (CID 158267653) is 1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene.

What is the SMILES notation for 1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene?

The canonical SMILES for 1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene is Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cc1cc(C)c(C)c(C)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C)c(C)c1.Cc1ccc(F)cc1.Cc1cccc(C)c1C.Cc1ccccc1C(C)(C)C.

What is the InChIKey of 1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene?

The InChIKey is GIQNFLOFBFBQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24.2C11H16.C10H14.2C9H12.C7H7F/c1-11-8-12(14(2,3)4)10-13(9-11)15(5,6)7;1-9-5-7-10(8-6-9)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4;1-7-5-8(2)10(4)9(3)6-7;1-7-4-5-8(2)9(3)6-7;1-7-5-4-6-8(2)9(7)3;1-6-2-4-7(8)5-3-6/h8-10H,1-7H3;2*5-8H,1-4H3;5-6H,1-4H3;2*4-6H,1-3H3;2-5H,1H3.

What are the key properties of 1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene?

1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene has a molecular weight of 985.60 g/mol, XLogP of 21.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene is sourced from PubChem (CID 158267653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).