2,3-difluoro-1,4-dimethylbenzene;1,4-dimethylcyclohexane;bis(2,5-dimethyl-1,3-dioxane);bis(2-fluoro-1,4-dimethylbenzene);molecular hydrogen;1,4-xylene

C52H78F4O4 — CID 158502096

About 2,3-difluoro-1,4-dimethylbenzene;1,4-dimethylcyclohexane;bis(2,5-dimethyl-1,3-dioxane);bis(2-fluoro-1,4-dimethylbenzene);molecular hydrogen;1,4-xylene

2,3-difluoro-1,4-dimethylbenzene;1,4-dimethylcyclohexane;bis(2,5-dimethyl-1,3-dioxane);bis(2-fluoro-1,4-dimethylbenzene);molecular hydrogen;1,4-xylene (PubChem CID 158502096) has the molecular formula C52H78F4O4 and a molecular weight of 843.18 g/mol. Its IUPAC name is 2,3-difluoro-1,4-dimethylbenzene;1,4-dimethylcyclohexane;bis(2,5-dimethyl-1,3-dioxane);bis(2-fluoro-1,4-dimethylbenzene);molecular hydrogen;1,4-xylene.

Molecular Properties

• Compound Name: 2,3-difluoro-1,4-dimethylbenzene;1,4-dimethylcyclohexane;bis(2,5-dimethyl-1,3-dioxane);bis(2-fluoro-1,4-dimethylbenzene);molecular hydrogen;1,4-xylene
• PubChem CID: 158502096
• Molecular Formula: C52H78F4O4
• Molecular Weight: 843.18 g/mol
• Exact Mass: 842.58
• IUPAC Name: 2,3-difluoro-1,4-dimethylbenzene;1,4-dimethylcyclohexane;bis(2,5-dimethyl-1,3-dioxane);bis(2-fluoro-1,4-dimethylbenzene);molecular hydrogen;1,4-xylene
• SMILES: CC1CCC(C)CC1.CC1COC(C)OC1.CC1COC(C)OC1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1F.Cc1ccc(C)cc1.[H][H]
• InChI: InChI=1S/C8H8F2.2C8H9F.C8H16.C8H10.2C6H12O2.H2/c1-5-3-4-6(2)8(10)7(5)9;2*1-6-3-4-7(2)8(9)5-6;2*1-7-3-5-8(2)6-4-7;2*1-5-3-7-6(2)8-4-5;/h3-4H,1-2H3;2*3-5H,1-2H3;7-8H,3-6H2,1-2H3;3-6H,1-2H3;2*5-6H,3-4H2,1-2H3;1H
• InChIKey: HKAAIVPWGBETLH-UHFFFAOYSA-N
• XLogP: 14.88
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.18
LogP ≤ 5	14.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1,4-dimethylbenzene;1,4-dimethylcyclohexane;bis(2,5-dimethyl-1,3-dioxane);bis(2-fluoro-1,4-dimethylbenzene);molecular hydrogen;1,4-xylene?

The IUPAC name of 2,3-difluoro-1,4-dimethylbenzene;1,4-dimethylcyclohexane;bis(2,5-dimethyl-1,3-dioxane);bis(2-fluoro-1,4-dimethylbenzene);molecular hydrogen;1,4-xylene (CID 158502096) is 2,3-difluoro-1,4-dimethylbenzene;1,4-dimethylcyclohexane;bis(2,5-dimethyl-1,3-dioxane);bis(2-fluoro-1,4-dimethylbenzene);molecular hydrogen;1,4-xylene.

What is the SMILES notation for 2,3-difluoro-1,4-dimethylbenzene;1,4-dimethylcyclohexane;bis(2,5-dimethyl-1,3-dioxane);bis(2-fluoro-1,4-dimethylbenzene);molecular hydrogen;1,4-xylene?

The canonical SMILES for 2,3-difluoro-1,4-dimethylbenzene;1,4-dimethylcyclohexane;bis(2,5-dimethyl-1,3-dioxane);bis(2-fluoro-1,4-dimethylbenzene);molecular hydrogen;1,4-xylene is CC1CCC(C)CC1.CC1COC(C)OC1.CC1COC(C)OC1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1F.Cc1ccc(C)cc1.[H][H].

What is the InChIKey of 2,3-difluoro-1,4-dimethylbenzene;1,4-dimethylcyclohexane;bis(2,5-dimethyl-1,3-dioxane);bis(2-fluoro-1,4-dimethylbenzene);molecular hydrogen;1,4-xylene?

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

What are the key properties of 2,3-difluoro-1,4-dimethylbenzene;1,4-dimethylcyclohexane;bis(2,5-dimethyl-1,3-dioxane);bis(2-fluoro-1,4-dimethylbenzene);molecular hydrogen;1,4-xylene?

2,3-difluoro-1,4-dimethylbenzene;1,4-dimethylcyclohexane;bis(2,5-dimethyl-1,3-dioxane);bis(2-fluoro-1,4-dimethylbenzene);molecular hydrogen;1,4-xylene has a molecular weight of 843.18 g/mol, XLogP of 14.88, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-1,4-dimethylbenzene;1,4-dimethylcyclohexane;bis(2,5-dimethyl-1,3-dioxane);bis(2-fluoro-1,4-dimethylbenzene);molecular hydrogen;1,4-xylene is sourced from PubChem (CID 158502096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).