1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;1,4-dimethyl-2-nitrobenzene;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene;1,2,4-trimethylpyrrole

C66H75F8N3O3 — CID 158066744

About 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;1,4-dimethyl-2-nitrobenzene;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene;1,2,4-trimethylpyrrole

1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;1,4-dimethyl-2-nitrobenzene;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene;1,2,4-trimethylpyrrole (PubChem CID 158066744) has the molecular formula C66H75F8N3O3 and a molecular weight of 1110.33 g/mol. Its IUPAC name is 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;1,4-dimethyl-2-nitrobenzene;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene;1,2,4-trimethylpyrrole.

Molecular Properties

• Compound Name: 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;1,4-dimethyl-2-nitrobenzene;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene;1,2,4-trimethylpyrrole
• PubChem CID: 158066744
• Molecular Formula: C66H75F8N3O3
• Molecular Weight: 1110.33 g/mol
• Exact Mass: 1109.57
• IUPAC Name: 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;1,4-dimethyl-2-nitrobenzene;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene;1,2,4-trimethylpyrrole
• SMILES: COc1cc(C)ccc1C.Cc1cc(C)n(C)c1.Cc1cc(F)c(C)c(F)c1.Cc1ccc(C)c(C#N)c1.Cc1ccc(C)c(C(F)(F)F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1F.Cc1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C9H9F3.C9H9N.C9H12O.2C8H8F2.C8H9F.C8H9NO2.C7H11N/c1-6-3-4-7(2)8(5-6)9(10,11)12;1-7-3-4-8(2)9(5-7)6-10;1-7-4-5-8(2)9(6-7)10-3;1-5-3-7(9)6(2)8(10)4-5;1-5-3-4-6(2)8(10)7(5)9;1-6-3-4-7(2)8(9)5-6;1-6-3-4-7(2)8(5-6)9(10)11;1-6-4-7(2)8(3)5-6/h3-5H,1-2H3;3-5H,1-2H3;4-6H,1-3H3;2*3-4H,1-2H3;3-5H,1-2H3;3-5H,1-2H3;4-5H,1-3H3
• InChIKey: FLHZMGYTFACNAR-UHFFFAOYSA-N
• XLogP: 19.27
• TPSA: 81.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1110.33
LogP ≤ 5	19.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;1,4-dimethyl-2-nitrobenzene;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene;1,2,4-trimethylpyrrole?

The IUPAC name of 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;1,4-dimethyl-2-nitrobenzene;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene;1,2,4-trimethylpyrrole (CID 158066744) is 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;1,4-dimethyl-2-nitrobenzene;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene;1,2,4-trimethylpyrrole.

What is the SMILES notation for 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;1,4-dimethyl-2-nitrobenzene;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene;1,2,4-trimethylpyrrole?

The canonical SMILES for 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;1,4-dimethyl-2-nitrobenzene;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene;1,2,4-trimethylpyrrole is COc1cc(C)ccc1C.Cc1cc(C)n(C)c1.Cc1cc(F)c(C)c(F)c1.Cc1ccc(C)c(C#N)c1.Cc1ccc(C)c(C(F)(F)F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1F.Cc1ccc(C)c([N+](=O)[O-])c1.

What is the InChIKey of 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;1,4-dimethyl-2-nitrobenzene;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene;1,2,4-trimethylpyrrole?

The InChIKey is FLHZMGYTFACNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3.C9H9N.C9H12O.2C8H8F2.C8H9F.C8H9NO2.C7H11N/c1-6-3-4-7(2)8(5-6)9(10,11)12;1-7-3-4-8(2)9(5-7)6-10;1-7-4-5-8(2)9(6-7)10-3;1-5-3-7(9)6(2)8(10)4-5;1-5-3-4-6(2)8(10)7(5)9;1-6-3-4-7(2)8(9)5-6;1-6-3-4-7(2)8(5-6)9(10)11;1-6-4-7(2)8(3)5-6/h3-5H,1-2H3;3-5H,1-2H3;4-6H,1-3H3;2*3-4H,1-2H3;3-5H,1-2H3;3-5H,1-2H3;4-5H,1-3H3.

What are the key properties of 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;1,4-dimethyl-2-nitrobenzene;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene;1,2,4-trimethylpyrrole?

1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;1,4-dimethyl-2-nitrobenzene;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene;1,2,4-trimethylpyrrole has a molecular weight of 1110.33 g/mol, XLogP of 19.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;1,4-dimethyl-2-nitrobenzene;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene;1,2,4-trimethylpyrrole is sourced from PubChem (CID 158066744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).