1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylbicyclo[2.2.2]octane;1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1,4-xylene

C68H104F3N3O3 — CID 160697606

About 1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylbicyclo[2.2.2]octane;1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1,4-xylene

1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylbicyclo[2.2.2]octane;1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1,4-xylene (PubChem CID 160697606) has the molecular formula C68H104F3N3O3 and a molecular weight of 1068.59 g/mol. Its IUPAC name is 1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylbicyclo[2.2.2]octane;1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1,4-xylene.

Molecular Properties

• Compound Name: 1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylbicyclo[2.2.2]octane;1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1,4-xylene
• PubChem CID: 160697606
• Molecular Formula: C68H104F3N3O3
• Molecular Weight: 1068.59 g/mol
• Exact Mass: 1067.80
• IUPAC Name: 1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylbicyclo[2.2.2]octane;1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1,4-xylene
• SMILES: CC12CCC(C)(CC1)CC2.CC1CCC(C)CC1.CC1CCC(C)OC1.CC1COC(C)OC1.Cc1cc(F)c(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)cc1.Cc1ccc(C)nc1.Cc1cnc(C)nc1
• InChI: InChI=1S/C10H18.C8H8F2.C8H9F.C8H16.C8H10.C7H9N.C7H14O.C6H8N2.C6H12O2/c1-9-3-6-10(2,7-4-9)8-5-9;1-5-3-7(9)6(2)8(10)4-5;1-6-3-4-7(2)8(9)5-6;2*1-7-3-5-8(2)6-4-7;2*1-6-3-4-7(2)8-5-6;2*1-5-3-7-6(2)8-4-5/h3-8H2,1-2H3;3-4H,1-2H3;3-5H,1-2H3;7-8H,3-6H2,1-2H3;3-6H,1-2H3;3-5H,1-2H3;6-7H,3-5H2,1-2H3;3-4H,1-2H3;5-6H,3-4H2,1-2H3
• InChIKey: RQETZPSQYRUNHP-UHFFFAOYSA-N
• XLogP: 19.16
• TPSA: 66.36 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1068.59
LogP ≤ 5	19.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylbicyclo[2.2.2]octane;1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1,4-xylene?

The IUPAC name of 1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylbicyclo[2.2.2]octane;1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1,4-xylene (CID 160697606) is 1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylbicyclo[2.2.2]octane;1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1,4-xylene.

What is the SMILES notation for 1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylbicyclo[2.2.2]octane;1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1,4-xylene?

The canonical SMILES for 1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylbicyclo[2.2.2]octane;1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1,4-xylene is CC12CCC(C)(CC1)CC2.CC1CCC(C)CC1.CC1CCC(C)OC1.CC1COC(C)OC1.Cc1cc(F)c(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)cc1.Cc1ccc(C)nc1.Cc1cnc(C)nc1.

What is the InChIKey of 1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylbicyclo[2.2.2]octane;1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1,4-xylene?

The InChIKey is RQETZPSQYRUNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18.C8H8F2.C8H9F.C8H16.C8H10.C7H9N.C7H14O.C6H8N2.C6H12O2/c1-9-3-6-10(2,7-4-9)8-5-9;1-5-3-7(9)6(2)8(10)4-5;1-6-3-4-7(2)8(9)5-6;2*1-7-3-5-8(2)6-4-7;2*1-6-3-4-7(2)8-5-6;2*1-5-3-7-6(2)8-4-5/h3-8H2,1-2H3;3-4H,1-2H3;3-5H,1-2H3;7-8H,3-6H2,1-2H3;3-6H,1-2H3;3-5H,1-2H3;6-7H,3-5H2,1-2H3;3-4H,1-2H3;5-6H,3-4H2,1-2H3.

What are the key properties of 1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylbicyclo[2.2.2]octane;1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1,4-xylene?

1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylbicyclo[2.2.2]octane;1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1,4-xylene has a molecular weight of 1068.59 g/mol, XLogP of 19.16, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylbicyclo[2.2.2]octane;1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1,4-xylene is sourced from PubChem (CID 160697606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).