1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-2,3,5-trimethylbenzene;1,4-xylene

C49H55F7 — CID 160791382

About 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-2,3,5-trimethylbenzene;1,4-xylene

1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-2,3,5-trimethylbenzene;1,4-xylene (PubChem CID 160791382) has the molecular formula C49H55F7 and a molecular weight of 776.97 g/mol. Its IUPAC name is 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-2,3,5-trimethylbenzene;1,4-xylene.

Molecular Properties

• Compound Name: 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-2,3,5-trimethylbenzene;1,4-xylene
• PubChem CID: 160791382
• Molecular Formula: C49H55F7
• Molecular Weight: 776.97 g/mol
• Exact Mass: 776.42
• IUPAC Name: 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-2,3,5-trimethylbenzene;1,4-xylene
• SMILES: Cc1cc(C)c(C)c(F)c1.Cc1cc(F)c(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1F.Cc1ccc(C)cc1
• InChI: InChI=1S/C9H11F.2C8H8F2.2C8H9F.C8H10/c1-6-4-7(2)8(3)9(10)5-6;1-5-3-7(9)6(2)8(10)4-5;1-5-3-4-6(2)8(10)7(5)9;2*1-6-3-4-7(2)8(9)5-6;1-7-3-5-8(2)6-4-7/h4-5H,1-3H3;2*3-4H,1-2H3;2*3-5H,1-2H3;3-6H,1-2H3
• InChIKey: SBWFTWLEPJHKCS-UHFFFAOYSA-N
• XLogP: 15.10
• TPSA: 0.00 Ų
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.97
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-2,3,5-trimethylbenzene;1,4-xylene?

The IUPAC name of 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-2,3,5-trimethylbenzene;1,4-xylene (CID 160791382) is 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-2,3,5-trimethylbenzene;1,4-xylene.

What is the SMILES notation for 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-2,3,5-trimethylbenzene;1,4-xylene?

The canonical SMILES for 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-2,3,5-trimethylbenzene;1,4-xylene is Cc1cc(C)c(C)c(F)c1.Cc1cc(F)c(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1F.Cc1ccc(C)cc1.

What is the InChIKey of 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-2,3,5-trimethylbenzene;1,4-xylene?

The InChIKey is SBWFTWLEPJHKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F.2C8H8F2.2C8H9F.C8H10/c1-6-4-7(2)8(3)9(10)5-6;1-5-3-7(9)6(2)8(10)4-5;1-5-3-4-6(2)8(10)7(5)9;2*1-6-3-4-7(2)8(9)5-6;1-7-3-5-8(2)6-4-7/h4-5H,1-3H3;2*3-4H,1-2H3;2*3-5H,1-2H3;3-6H,1-2H3.

What are the key properties of 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-2,3,5-trimethylbenzene;1,4-xylene?

1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-2,3,5-trimethylbenzene;1,4-xylene has a molecular weight of 776.97 g/mol, XLogP of 15.10, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-2,3,5-trimethylbenzene;1,4-xylene is sourced from PubChem (CID 160791382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).