4-tert-butyl-2-fluoro-1-methylbenzene;bis(1-tert-butyl-4-methylbenzene);4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene

C67H88F10O — CID 160780104

About 4-tert-butyl-2-fluoro-1-methylbenzene;bis(1-tert-butyl-4-methylbenzene);4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene

4-tert-butyl-2-fluoro-1-methylbenzene;bis(1-tert-butyl-4-methylbenzene);4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene (PubChem CID 160780104) has the molecular formula C67H88F10O and a molecular weight of 1099.42 g/mol. Its IUPAC name is 4-tert-butyl-2-fluoro-1-methylbenzene;bis(1-tert-butyl-4-methylbenzene);4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene.

Molecular Properties

• Compound Name: 4-tert-butyl-2-fluoro-1-methylbenzene;bis(1-tert-butyl-4-methylbenzene);4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene
• PubChem CID: 160780104
• Molecular Formula: C67H88F10O
• Molecular Weight: 1099.42 g/mol
• Exact Mass: 1098.67
• IUPAC Name: 4-tert-butyl-2-fluoro-1-methylbenzene;bis(1-tert-butyl-4-methylbenzene);4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene
• SMILES: CC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)(C)c1cccc(OC(F)(F)F)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1C(F)(F)F.Cc1ccc(C(C)(C)C)cc1F
• InChI: InChI=1S/C12H15F3.C11H13F3O.C11H13F3.C11H15F.2C11H16/c1-8-5-6-9(11(2,3)4)7-10(8)12(13,14)15;1-10(2,3)8-5-4-6-9(7-8)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;2*1-9-5-7-10(8-6-9)11(2,3)4/h5-7H,1-4H3;4-7H,1-3H3;4-7H,1-3H3;5-7H,1-4H3;2*5-8H,1-4H3
• InChIKey: SALPZPQOYDQTMM-UHFFFAOYSA-N
• XLogP: 22.21
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1099.42
LogP ≤ 5	22.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-fluoro-1-methylbenzene;bis(1-tert-butyl-4-methylbenzene);4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene?

The IUPAC name of 4-tert-butyl-2-fluoro-1-methylbenzene;bis(1-tert-butyl-4-methylbenzene);4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene (CID 160780104) is 4-tert-butyl-2-fluoro-1-methylbenzene;bis(1-tert-butyl-4-methylbenzene);4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene.

What is the SMILES notation for 4-tert-butyl-2-fluoro-1-methylbenzene;bis(1-tert-butyl-4-methylbenzene);4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene?

The canonical SMILES for 4-tert-butyl-2-fluoro-1-methylbenzene;bis(1-tert-butyl-4-methylbenzene);4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene is CC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)(C)c1cccc(OC(F)(F)F)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1C(F)(F)F.Cc1ccc(C(C)(C)C)cc1F.

What is the InChIKey of 4-tert-butyl-2-fluoro-1-methylbenzene;bis(1-tert-butyl-4-methylbenzene);4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene?

The InChIKey is SALPZPQOYDQTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3.C11H13F3O.C11H13F3.C11H15F.2C11H16/c1-8-5-6-9(11(2,3)4)7-10(8)12(13,14)15;1-10(2,3)8-5-4-6-9(7-8)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;2*1-9-5-7-10(8-6-9)11(2,3)4/h5-7H,1-4H3;4-7H,1-3H3;4-7H,1-3H3;5-7H,1-4H3;2*5-8H,1-4H3.

What are the key properties of 4-tert-butyl-2-fluoro-1-methylbenzene;bis(1-tert-butyl-4-methylbenzene);4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene?

4-tert-butyl-2-fluoro-1-methylbenzene;bis(1-tert-butyl-4-methylbenzene);4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene has a molecular weight of 1099.42 g/mol, XLogP of 22.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-fluoro-1-methylbenzene;bis(1-tert-butyl-4-methylbenzene);4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 160780104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).