1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;1,4-dimethylbicyclo[2.2.2]octane;1,4-dimethylcyclohexane;1,4-dimethylcyclohexene;2-fluoro-1,4-dimethylbenzene;4-methylpyridine;1,4-xylene

C64H90F5N — CID 161454039

About 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;1,4-dimethylbicyclo[2.2.2]octane;1,4-dimethylcyclohexane;1,4-dimethylcyclohexene;2-fluoro-1,4-dimethylbenzene;4-methylpyridine;1,4-xylene

1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;1,4-dimethylbicyclo[2.2.2]octane;1,4-dimethylcyclohexane;1,4-dimethylcyclohexene;2-fluoro-1,4-dimethylbenzene;4-methylpyridine;1,4-xylene (PubChem CID 161454039) has the molecular formula C64H90F5N and a molecular weight of 968.42 g/mol. Its IUPAC name is 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;1,4-dimethylbicyclo[2.2.2]octane;1,4-dimethylcyclohexane;1,4-dimethylcyclohexene;2-fluoro-1,4-dimethylbenzene;4-methylpyridine;1,4-xylene.

Molecular Properties

• Compound Name: 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;1,4-dimethylbicyclo[2.2.2]octane;1,4-dimethylcyclohexane;1,4-dimethylcyclohexene;2-fluoro-1,4-dimethylbenzene;4-methylpyridine;1,4-xylene
• PubChem CID: 161454039
• Molecular Formula: C64H90F5N
• Molecular Weight: 968.42 g/mol
• Exact Mass: 967.70
• IUPAC Name: 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;1,4-dimethylbicyclo[2.2.2]octane;1,4-dimethylcyclohexane;1,4-dimethylcyclohexene;2-fluoro-1,4-dimethylbenzene;4-methylpyridine;1,4-xylene
• SMILES: CC12CCC(C)(CC1)CC2.CC1=CCC(C)CC1.CC1CCC(C)CC1.Cc1cc(F)c(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1F.Cc1ccc(C)cc1.Cc1ccncc1
• InChI: InChI=1S/C10H18.2C8H8F2.C8H9F.C8H16.C8H14.C8H10.C6H7N/c1-9-3-6-10(2,7-4-9)8-5-9;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;3*1-7-3-5-8(2)6-4-7;1-6-2-4-7-5-3-6/h3-8H2,1-2H3;2*3-4H,1-2H3;3-5H,1-2H3;7-8H,3-6H2,1-2H3;3,8H,4-6H2,1-2H3;3-6H,1-2H3;2-5H,1H3
• InChIKey: WAXJPZGVLDAXNY-UHFFFAOYSA-N
• XLogP: 20.25
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.42
LogP ≤ 5	20.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;1,4-dimethylbicyclo[2.2.2]octane;1,4-dimethylcyclohexane;1,4-dimethylcyclohexene;2-fluoro-1,4-dimethylbenzene;4-methylpyridine;1,4-xylene?

The IUPAC name of 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;1,4-dimethylbicyclo[2.2.2]octane;1,4-dimethylcyclohexane;1,4-dimethylcyclohexene;2-fluoro-1,4-dimethylbenzene;4-methylpyridine;1,4-xylene (CID 161454039) is 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;1,4-dimethylbicyclo[2.2.2]octane;1,4-dimethylcyclohexane;1,4-dimethylcyclohexene;2-fluoro-1,4-dimethylbenzene;4-methylpyridine;1,4-xylene.

What is the SMILES notation for 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;1,4-dimethylbicyclo[2.2.2]octane;1,4-dimethylcyclohexane;1,4-dimethylcyclohexene;2-fluoro-1,4-dimethylbenzene;4-methylpyridine;1,4-xylene?

The canonical SMILES for 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;1,4-dimethylbicyclo[2.2.2]octane;1,4-dimethylcyclohexane;1,4-dimethylcyclohexene;2-fluoro-1,4-dimethylbenzene;4-methylpyridine;1,4-xylene is CC12CCC(C)(CC1)CC2.CC1=CCC(C)CC1.CC1CCC(C)CC1.Cc1cc(F)c(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1F.Cc1ccc(C)cc1.Cc1ccncc1.

What is the InChIKey of 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;1,4-dimethylbicyclo[2.2.2]octane;1,4-dimethylcyclohexane;1,4-dimethylcyclohexene;2-fluoro-1,4-dimethylbenzene;4-methylpyridine;1,4-xylene?

The InChIKey is WAXJPZGVLDAXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18.2C8H8F2.C8H9F.C8H16.C8H14.C8H10.C6H7N/c1-9-3-6-10(2,7-4-9)8-5-9;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;3*1-7-3-5-8(2)6-4-7;1-6-2-4-7-5-3-6/h3-8H2,1-2H3;2*3-4H,1-2H3;3-5H,1-2H3;7-8H,3-6H2,1-2H3;3,8H,4-6H2,1-2H3;3-6H,1-2H3;2-5H,1H3.

What are the key properties of 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;1,4-dimethylbicyclo[2.2.2]octane;1,4-dimethylcyclohexane;1,4-dimethylcyclohexene;2-fluoro-1,4-dimethylbenzene;4-methylpyridine;1,4-xylene?

1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;1,4-dimethylbicyclo[2.2.2]octane;1,4-dimethylcyclohexane;1,4-dimethylcyclohexene;2-fluoro-1,4-dimethylbenzene;4-methylpyridine;1,4-xylene has a molecular weight of 968.42 g/mol, XLogP of 20.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;1,4-dimethylbicyclo[2.2.2]octane;1,4-dimethylcyclohexane;1,4-dimethylcyclohexene;2-fluoro-1,4-dimethylbenzene;4-methylpyridine;1,4-xylene is sourced from PubChem (CID 161454039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).