1-tert-butyl-2-fluoro-3-(5-methoxy-2-methylphenyl)benzene;1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);1-tert-butyl-2-fluoro-3-[2-methyl-5-(trifluoromethoxy)phenyl]benzene;1-[3-(3-tert-butyl-2-fluorophenyl)-4-methylphenyl]ethanone;tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone)

C221H249F11N4O11S — CID 157138416

About 1-tert-butyl-2-fluoro-3-(5-methoxy-2-methylphenyl)benzene;1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);1-tert-butyl-2-fluoro-3-[2-methyl-5-(trifluoromethoxy)phenyl]benzene;1-[3-(3-tert-butyl-2-fluorophenyl)-4-methylphenyl]ethanone;tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone)

1-tert-butyl-2-fluoro-3-(5-methoxy-2-methylphenyl)benzene;1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);1-tert-butyl-2-fluoro-3-[2-methyl-5-(trifluoromethoxy)phenyl]benzene;1-[3-(3-tert-butyl-2-fluorophenyl)-4-methylphenyl]ethanone;tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone) (PubChem CID 157138416) has the molecular formula C221H249F11N4O11S and a molecular weight of 3378.48 g/mol. Its IUPAC name is 1-tert-butyl-2-fluoro-3-(5-methoxy-2-methylphenyl)benzene;1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);1-tert-butyl-2-fluoro-3-[2-methyl-5-(trifluoromethoxy)phenyl]benzene;1-[3-(3-tert-butyl-2-fluorophenyl)-4-methylphenyl]ethanone;tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone).

Molecular Properties

• Compound Name: 1-tert-butyl-2-fluoro-3-(5-methoxy-2-methylphenyl)benzene;1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);1-tert-butyl-2-fluoro-3-[2-methyl-5-(trifluoromethoxy)phenyl]benzene;1-[3-(3-tert-butyl-2-fluorophenyl)-4-methylphenyl]ethanone;tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone)
• PubChem CID: 157138416
• Molecular Formula: C221H249F11N4O11S
• Molecular Weight: 3378.48 g/mol
• Exact Mass: 3375.86
• IUPAC Name: 1-tert-butyl-2-fluoro-3-(5-methoxy-2-methylphenyl)benzene;1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);1-tert-butyl-2-fluoro-3-[2-methyl-5-(trifluoromethoxy)phenyl]benzene;1-[3-(3-tert-butyl-2-fluorophenyl)-4-methylphenyl]ethanone;tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone)
• SMILES: CC(=O)c1cc(-c2ccccc2C)c(F)c(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)c(F)c(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)c(F)c(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)c(F)c(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)nc(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)nc(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)nc(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)nc(C(C)(C)C)c1.CC(=O)c1ccc(C)c(-c2cccc(C(C)(C)C)c2F)c1.COc1ccc(C)c(-c2cccc(C(C)(C)C)c2F)c1.CSc1ccc(C)c(-c2cccc(C(C)(C)C)c2F)c1.Cc1ccc(OC(F)(F)F)cc1-c1cccc(C(C)(C)C)c1F
• InChI: InChI=1S/5C19H21FO.C18H18F4O.C18H21FO.C18H21FS.4C18H21NO/c1-12-9-10-14(13(2)21)11-16(12)15-7-6-8-17(18(15)20)19(3,4)5;4*1-12-8-6-7-9-15(12)16-10-14(13(2)21)11-17(18(16)20)19(3,4)5;1-11-8-9-12(23-18(20,21)22)10-14(11)13-6-5-7-15(16(13)19)17(2,3)4;2*1-12-9-10-13(20-5)11-15(12)14-7-6-8-16(17(14)19)18(2,3)4;4*1-12-8-6-7-9-15(12)16-10-14(13(2)20)11-17(19-16)18(3,4)5/h5*6-11H,1-5H3;5-10H,1-4H3;6*6-11H,1-5H3
• InChIKey: AJXCLVMBEDLQII-UHFFFAOYSA-N
• XLogP: 61.66
• TPSA: 223.65 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 248
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3378.48
LogP ≤ 5	61.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-fluoro-3-(5-methoxy-2-methylphenyl)benzene;1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);1-tert-butyl-2-fluoro-3-[2-methyl-5-(trifluoromethoxy)phenyl]benzene;1-[3-(3-tert-butyl-2-fluorophenyl)-4-methylphenyl]ethanone;tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone)?

The IUPAC name of 1-tert-butyl-2-fluoro-3-(5-methoxy-2-methylphenyl)benzene;1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);1-tert-butyl-2-fluoro-3-[2-methyl-5-(trifluoromethoxy)phenyl]benzene;1-[3-(3-tert-butyl-2-fluorophenyl)-4-methylphenyl]ethanone;tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone) (CID 157138416) is 1-tert-butyl-2-fluoro-3-(5-methoxy-2-methylphenyl)benzene;1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);1-tert-butyl-2-fluoro-3-[2-methyl-5-(trifluoromethoxy)phenyl]benzene;1-[3-(3-tert-butyl-2-fluorophenyl)-4-methylphenyl]ethanone;tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone).

What is the SMILES notation for 1-tert-butyl-2-fluoro-3-(5-methoxy-2-methylphenyl)benzene;1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);1-tert-butyl-2-fluoro-3-[2-methyl-5-(trifluoromethoxy)phenyl]benzene;1-[3-(3-tert-butyl-2-fluorophenyl)-4-methylphenyl]ethanone;tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone)?

The canonical SMILES for 1-tert-butyl-2-fluoro-3-(5-methoxy-2-methylphenyl)benzene;1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);1-tert-butyl-2-fluoro-3-[2-methyl-5-(trifluoromethoxy)phenyl]benzene;1-[3-(3-tert-butyl-2-fluorophenyl)-4-methylphenyl]ethanone;tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone) is CC(=O)c1cc(-c2ccccc2C)c(F)c(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)c(F)c(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)c(F)c(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)c(F)c(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)nc(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)nc(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)nc(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C)nc(C(C)(C)C)c1.CC(=O)c1ccc(C)c(-c2cccc(C(C)(C)C)c2F)c1.COc1ccc(C)c(-c2cccc(C(C)(C)C)c2F)c1.CSc1ccc(C)c(-c2cccc(C(C)(C)C)c2F)c1.Cc1ccc(OC(F)(F)F)cc1-c1cccc(C(C)(C)C)c1F.

What is the InChIKey of 1-tert-butyl-2-fluoro-3-(5-methoxy-2-methylphenyl)benzene;1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);1-tert-butyl-2-fluoro-3-[2-methyl-5-(trifluoromethoxy)phenyl]benzene;1-[3-(3-tert-butyl-2-fluorophenyl)-4-methylphenyl]ethanone;tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone)?

The InChIKey is AJXCLVMBEDLQII-UHFFFAOYSA-N. The full InChI is InChI=1S/5C19H21FO.C18H18F4O.C18H21FO.C18H21FS.4C18H21NO/c1-12-9-10-14(13(2)21)11-16(12)15-7-6-8-17(18(15)20)19(3,4)5;4*1-12-8-6-7-9-15(12)16-10-14(13(2)21)11-17(18(16)20)19(3,4)5;1-11-8-9-12(23-18(20,21)22)10-14(11)13-6-5-7-15(16(13)19)17(2,3)4;2*1-12-9-10-13(20-5)11-15(12)14-7-6-8-16(17(14)19)18(2,3)4;4*1-12-8-6-7-9-15(12)16-10-14(13(2)20)11-17(19-16)18(3,4)5/h5*6-11H,1-5H3;5-10H,1-4H3;6*6-11H,1-5H3.

What are the key properties of 1-tert-butyl-2-fluoro-3-(5-methoxy-2-methylphenyl)benzene;1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);1-tert-butyl-2-fluoro-3-[2-methyl-5-(trifluoromethoxy)phenyl]benzene;1-[3-(3-tert-butyl-2-fluorophenyl)-4-methylphenyl]ethanone;tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone)?

1-tert-butyl-2-fluoro-3-(5-methoxy-2-methylphenyl)benzene;1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);1-tert-butyl-2-fluoro-3-[2-methyl-5-(trifluoromethoxy)phenyl]benzene;1-[3-(3-tert-butyl-2-fluorophenyl)-4-methylphenyl]ethanone;tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone) has a molecular weight of 3378.48 g/mol, XLogP of 61.66, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-2-fluoro-3-(5-methoxy-2-methylphenyl)benzene;1-tert-butyl-2-fluoro-3-(2-methyl-5-methylsulfanylphenyl)benzene;tetrakis(1-[3-tert-butyl-4-fluoro-5-(2-methylphenyl)phenyl]ethanone);1-tert-butyl-2-fluoro-3-[2-methyl-5-(trifluoromethoxy)phenyl]benzene;1-[3-(3-tert-butyl-2-fluorophenyl)-4-methylphenyl]ethanone;tetrakis(1-[2-tert-butyl-6-(2-methylphenyl)-4-pyridinyl]ethanone) is sourced from PubChem (CID 157138416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).