1-ethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;methane;2-methoxy-1,4-dimethylbenzene;1-methoxy-4-methylbenzene;2-methylnaphthalene;1-methyl-4-phenylbenzene;1-methyl-4-(trifluoromethyl)benzene;toluene;1,4-xylene

C81H92F4O3 — CID 162225439

About 1-ethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;methane;2-methoxy-1,4-dimethylbenzene;1-methoxy-4-methylbenzene;2-methylnaphthalene;1-methyl-4-phenylbenzene;1-methyl-4-(trifluoromethyl)benzene;toluene;1,4-xylene

1-ethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;methane;2-methoxy-1,4-dimethylbenzene;1-methoxy-4-methylbenzene;2-methylnaphthalene;1-methyl-4-phenylbenzene;1-methyl-4-(trifluoromethyl)benzene;toluene;1,4-xylene (PubChem CID 162225439) has the molecular formula C81H92F4O3 and a molecular weight of 1189.62 g/mol. Its IUPAC name is 1-ethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;methane;2-methoxy-1,4-dimethylbenzene;1-methoxy-4-methylbenzene;2-methylnaphthalene;1-methyl-4-phenylbenzene;1-methyl-4-(trifluoromethyl)benzene;toluene;1,4-xylene.

Molecular Properties

• Compound Name: 1-ethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;methane;2-methoxy-1,4-dimethylbenzene;1-methoxy-4-methylbenzene;2-methylnaphthalene;1-methyl-4-phenylbenzene;1-methyl-4-(trifluoromethyl)benzene;toluene;1,4-xylene
• PubChem CID: 162225439
• Molecular Formula: C81H92F4O3
• Molecular Weight: 1189.62 g/mol
• Exact Mass: 1188.70
• IUPAC Name: 1-ethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;methane;2-methoxy-1,4-dimethylbenzene;1-methoxy-4-methylbenzene;2-methylnaphthalene;1-methyl-4-phenylbenzene;1-methyl-4-(trifluoromethyl)benzene;toluene;1,4-xylene
• SMILES: C.CCOc1ccc(C)cc1.COc1cc(C)ccc1C.COc1ccc(C)cc1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(C(F)(F)F)cc1.Cc1ccc(C)cc1.Cc1ccc(F)cc1.Cc1ccc2ccccc2c1.Cc1ccccc1
• InChI: InChI=1S/C13H12.C11H10.2C9H12O.C8H7F3.C8H10O.C8H10.C7H7F.C7H8.CH4/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-9-6-7-10-4-2-3-5-11(10)8-9;1-7-4-5-8(2)9(6-7)10-3;1-3-10-9-6-4-8(2)5-7-9;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;1-7-5-3-2-4-6-7;/h2-10H,1H3;2-8H,1H3;4-6H,1-3H3;4-7H,3H2,1-2H3;2-5H,1H3;3-6H,1-2H3;3-6H,1-2H3;2-5H,1H3;2-6H,1H3;1H4
• InChIKey: ZURRMGPDXAUXMN-UHFFFAOYSA-N
• XLogP: 23.60
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1189.62
LogP ≤ 5	23.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;methane;2-methoxy-1,4-dimethylbenzene;1-methoxy-4-methylbenzene;2-methylnaphthalene;1-methyl-4-phenylbenzene;1-methyl-4-(trifluoromethyl)benzene;toluene;1,4-xylene?

The IUPAC name of 1-ethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;methane;2-methoxy-1,4-dimethylbenzene;1-methoxy-4-methylbenzene;2-methylnaphthalene;1-methyl-4-phenylbenzene;1-methyl-4-(trifluoromethyl)benzene;toluene;1,4-xylene (CID 162225439) is 1-ethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;methane;2-methoxy-1,4-dimethylbenzene;1-methoxy-4-methylbenzene;2-methylnaphthalene;1-methyl-4-phenylbenzene;1-methyl-4-(trifluoromethyl)benzene;toluene;1,4-xylene.

What is the SMILES notation for 1-ethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;methane;2-methoxy-1,4-dimethylbenzene;1-methoxy-4-methylbenzene;2-methylnaphthalene;1-methyl-4-phenylbenzene;1-methyl-4-(trifluoromethyl)benzene;toluene;1,4-xylene?

The canonical SMILES for 1-ethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;methane;2-methoxy-1,4-dimethylbenzene;1-methoxy-4-methylbenzene;2-methylnaphthalene;1-methyl-4-phenylbenzene;1-methyl-4-(trifluoromethyl)benzene;toluene;1,4-xylene is C.CCOc1ccc(C)cc1.COc1cc(C)ccc1C.COc1ccc(C)cc1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(C(F)(F)F)cc1.Cc1ccc(C)cc1.Cc1ccc(F)cc1.Cc1ccc2ccccc2c1.Cc1ccccc1.

What is the InChIKey of 1-ethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;methane;2-methoxy-1,4-dimethylbenzene;1-methoxy-4-methylbenzene;2-methylnaphthalene;1-methyl-4-phenylbenzene;1-methyl-4-(trifluoromethyl)benzene;toluene;1,4-xylene?

The InChIKey is ZURRMGPDXAUXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12.C11H10.2C9H12O.C8H7F3.C8H10O.C8H10.C7H7F.C7H8.CH4/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-9-6-7-10-4-2-3-5-11(10)8-9;1-7-4-5-8(2)9(6-7)10-3;1-3-10-9-6-4-8(2)5-7-9;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;1-7-5-3-2-4-6-7;/h2-10H,1H3;2-8H,1H3;4-6H,1-3H3;4-7H,3H2,1-2H3;2-5H,1H3;3-6H,1-2H3;3-6H,1-2H3;2-5H,1H3;2-6H,1H3;1H4.

What are the key properties of 1-ethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;methane;2-methoxy-1,4-dimethylbenzene;1-methoxy-4-methylbenzene;2-methylnaphthalene;1-methyl-4-phenylbenzene;1-methyl-4-(trifluoromethyl)benzene;toluene;1,4-xylene?

1-ethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;methane;2-methoxy-1,4-dimethylbenzene;1-methoxy-4-methylbenzene;2-methylnaphthalene;1-methyl-4-phenylbenzene;1-methyl-4-(trifluoromethyl)benzene;toluene;1,4-xylene has a molecular weight of 1189.62 g/mol, XLogP of 23.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;methane;2-methoxy-1,4-dimethylbenzene;1-methoxy-4-methylbenzene;2-methylnaphthalene;1-methyl-4-phenylbenzene;1-methyl-4-(trifluoromethyl)benzene;toluene;1,4-xylene is sourced from PubChem (CID 162225439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).