anisole;1-tert-butyl-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;1-fluoro-3-(4-methylphenyl)benzene;1-methoxy-4-methylbenzene;1-methyl-3-phenoxybenzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethylsulfanyl)benzene;trimethyl-(4-methylphenyl)silane;1,4-xylene

C127H189F11O4SSi — CID 163839025

About anisole;1-tert-butyl-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;1-fluoro-3-(4-methylphenyl)benzene;1-methoxy-4-methylbenzene;1-methyl-3-phenoxybenzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethylsulfanyl)benzene;trimethyl-(4-methylphenyl)silane;1,4-xylene

anisole;1-tert-butyl-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;1-fluoro-3-(4-methylphenyl)benzene;1-methoxy-4-methylbenzene;1-methyl-3-phenoxybenzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethylsulfanyl)benzene;trimethyl-(4-methylphenyl)silane;1,4-xylene (PubChem CID 163839025) has the molecular formula C127H189F11O4SSi and a molecular weight of 2049.04 g/mol. Its IUPAC name is anisole;1-tert-butyl-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;1-fluoro-3-(4-methylphenyl)benzene;1-methoxy-4-methylbenzene;1-methyl-3-phenoxybenzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethylsulfanyl)benzene;trimethyl-(4-methylphenyl)silane;1,4-xylene.

Molecular Properties

• Compound Name: anisole;1-tert-butyl-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;1-fluoro-3-(4-methylphenyl)benzene;1-methoxy-4-methylbenzene;1-methyl-3-phenoxybenzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethylsulfanyl)benzene;trimethyl-(4-methylphenyl)silane;1,4-xylene
• PubChem CID: 163839025
• Molecular Formula: C127H189F11O4SSi
• Molecular Weight: 2049.04 g/mol
• Exact Mass: 2047.39
• IUPAC Name: anisole;1-tert-butyl-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;1-fluoro-3-(4-methylphenyl)benzene;1-methoxy-4-methylbenzene;1-methyl-3-phenoxybenzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethylsulfanyl)benzene;trimethyl-(4-methylphenyl)silane;1,4-xylene
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.COc1ccc(C)cc1.COc1ccccc1.Cc1ccc(-c2cccc(F)c2)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(F)(F)F)cc1.Cc1ccc(C)cc1.Cc1ccc(F)cc1.Cc1ccc(OC(F)(F)F)cc1.Cc1ccc(SC(F)(F)F)cc1.Cc1ccc([Si](C)(C)C)cc1.Cc1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C13H11F.C13H12O.C11H16.C10H16Si.C8H7F3O.C8H7F3S.C8H7F3.C8H10O.C8H10.C7H7F.C7H8O.13C2H6/c1-10-5-7-11(8-6-10)12-3-2-4-13(14)9-12;1-11-6-5-9-13(10-11)14-12-7-3-2-4-8-12;2*1-9-5-7-10(8-6-9)11(2,3)4;2*1-6-2-4-7(5-3-6)12-8(9,10)11;1-6-2-4-7(5-3-6)8(9,10)11;1-7-3-5-8(9-2)6-4-7;1-7-3-5-8(2)6-4-7;1-6-2-4-7(8)5-3-6;1-8-7-5-3-2-4-6-7;13*1-2/h2-9H,1H3;2-10H,1H3;2*5-8H,1-4H3;2*2-5H,1H3;2-5H,1H3;3-6H,1-2H3;3-6H,1-2H3;2-5H,1H3;2-6H,1H3;13*1-2H3
• InChIKey: OKGYIZRNPZEUSK-UHFFFAOYSA-N
• XLogP: 44.41
• TPSA: 36.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2049.04
LogP ≤ 5	44.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of anisole;1-tert-butyl-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;1-fluoro-3-(4-methylphenyl)benzene;1-methoxy-4-methylbenzene;1-methyl-3-phenoxybenzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethylsulfanyl)benzene;trimethyl-(4-methylphenyl)silane;1,4-xylene?

The IUPAC name of anisole;1-tert-butyl-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;1-fluoro-3-(4-methylphenyl)benzene;1-methoxy-4-methylbenzene;1-methyl-3-phenoxybenzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethylsulfanyl)benzene;trimethyl-(4-methylphenyl)silane;1,4-xylene (CID 163839025) is anisole;1-tert-butyl-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;1-fluoro-3-(4-methylphenyl)benzene;1-methoxy-4-methylbenzene;1-methyl-3-phenoxybenzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethylsulfanyl)benzene;trimethyl-(4-methylphenyl)silane;1,4-xylene.

What is the SMILES notation for anisole;1-tert-butyl-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;1-fluoro-3-(4-methylphenyl)benzene;1-methoxy-4-methylbenzene;1-methyl-3-phenoxybenzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethylsulfanyl)benzene;trimethyl-(4-methylphenyl)silane;1,4-xylene?

The canonical SMILES for anisole;1-tert-butyl-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;1-fluoro-3-(4-methylphenyl)benzene;1-methoxy-4-methylbenzene;1-methyl-3-phenoxybenzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethylsulfanyl)benzene;trimethyl-(4-methylphenyl)silane;1,4-xylene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.COc1ccc(C)cc1.COc1ccccc1.Cc1ccc(-c2cccc(F)c2)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(F)(F)F)cc1.Cc1ccc(C)cc1.Cc1ccc(F)cc1.Cc1ccc(OC(F)(F)F)cc1.Cc1ccc(SC(F)(F)F)cc1.Cc1ccc([Si](C)(C)C)cc1.Cc1cccc(Oc2ccccc2)c1.

What is the InChIKey of anisole;1-tert-butyl-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;1-fluoro-3-(4-methylphenyl)benzene;1-methoxy-4-methylbenzene;1-methyl-3-phenoxybenzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethylsulfanyl)benzene;trimethyl-(4-methylphenyl)silane;1,4-xylene?

The InChIKey is OKGYIZRNPZEUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F.C13H12O.C11H16.C10H16Si.C8H7F3O.C8H7F3S.C8H7F3.C8H10O.C8H10.C7H7F.C7H8O.13C2H6/c1-10-5-7-11(8-6-10)12-3-2-4-13(14)9-12;1-11-6-5-9-13(10-11)14-12-7-3-2-4-8-12;2*1-9-5-7-10(8-6-9)11(2,3)4;2*1-6-2-4-7(5-3-6)12-8(9,10)11;1-6-2-4-7(5-3-6)8(9,10)11;1-7-3-5-8(9-2)6-4-7;1-7-3-5-8(2)6-4-7;1-6-2-4-7(8)5-3-6;1-8-7-5-3-2-4-6-7;13*1-2/h2-9H,1H3;2-10H,1H3;2*5-8H,1-4H3;2*2-5H,1H3;2-5H,1H3;3-6H,1-2H3;3-6H,1-2H3;2-5H,1H3;2-6H,1H3;13*1-2H3.

What are the key properties of anisole;1-tert-butyl-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;1-fluoro-3-(4-methylphenyl)benzene;1-methoxy-4-methylbenzene;1-methyl-3-phenoxybenzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethylsulfanyl)benzene;trimethyl-(4-methylphenyl)silane;1,4-xylene?

anisole;1-tert-butyl-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;1-fluoro-3-(4-methylphenyl)benzene;1-methoxy-4-methylbenzene;1-methyl-3-phenoxybenzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethylsulfanyl)benzene;trimethyl-(4-methylphenyl)silane;1,4-xylene has a molecular weight of 2049.04 g/mol, XLogP of 44.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for anisole;1-tert-butyl-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;1-fluoro-3-(4-methylphenyl)benzene;1-methoxy-4-methylbenzene;1-methyl-3-phenoxybenzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethylsulfanyl)benzene;trimethyl-(4-methylphenyl)silane;1,4-xylene is sourced from PubChem (CID 163839025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).