1,3-difluoro-5-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,3-trifluoro-5-methylbenzene

C56H47F17 — CID 157185821

About 1,3-difluoro-5-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,3-trifluoro-5-methylbenzene

1,3-difluoro-5-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,3-trifluoro-5-methylbenzene (PubChem CID 157185821) has the molecular formula C56H47F17 and a molecular weight of 1042.96 g/mol. Its IUPAC name is 1,3-difluoro-5-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,3-trifluoro-5-methylbenzene.

Molecular Properties

• Compound Name: 1,3-difluoro-5-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,3-trifluoro-5-methylbenzene
• PubChem CID: 157185821
• Molecular Formula: C56H47F17
• Molecular Weight: 1042.96 g/mol
• Exact Mass: 1042.34
• IUPAC Name: 1,3-difluoro-5-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,3-trifluoro-5-methylbenzene
• SMILES: Cc1c(F)c(F)c(F)c(F)c1F.Cc1cc(F)c(F)c(F)c1.Cc1cc(F)cc(F)c1.Cc1cc(F)ccc1F.Cc1ccc(F)cc1.Cc1ccc(F)cc1F.Cc1cccc(F)c1.Cc1ccccc1F
• InChI: InChI=1S/C7H3F5.C7H5F3.3C7H6F2.3C7H7F/c1-2-3(8)5(10)7(12)6(11)4(2)9;1-4-2-5(8)7(10)6(9)3-4;1-5-2-6(8)4-7(9)3-5;1-5-4-6(8)2-3-7(5)9;1-5-2-3-6(8)4-7(5)9;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8/h1H3;2-3H,1H3;3*2-4H,1H3;3*2-5H,1H3
• InChIKey: APCKDKPBJAVXAQ-UHFFFAOYSA-N
• XLogP: 18.32
• TPSA: 0.00 Ų
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1042.96
LogP ≤ 5	18.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,3-trifluoro-5-methylbenzene?

The IUPAC name of 1,3-difluoro-5-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,3-trifluoro-5-methylbenzene (CID 157185821) is 1,3-difluoro-5-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,3-trifluoro-5-methylbenzene.

What is the SMILES notation for 1,3-difluoro-5-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,3-trifluoro-5-methylbenzene?

The canonical SMILES for 1,3-difluoro-5-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,3-trifluoro-5-methylbenzene is Cc1c(F)c(F)c(F)c(F)c1F.Cc1cc(F)c(F)c(F)c1.Cc1cc(F)cc(F)c1.Cc1cc(F)ccc1F.Cc1ccc(F)cc1.Cc1ccc(F)cc1F.Cc1cccc(F)c1.Cc1ccccc1F.

What is the InChIKey of 1,3-difluoro-5-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,3-trifluoro-5-methylbenzene?

The InChIKey is APCKDKPBJAVXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F5.C7H5F3.3C7H6F2.3C7H7F/c1-2-3(8)5(10)7(12)6(11)4(2)9;1-4-2-5(8)7(10)6(9)3-4;1-5-2-6(8)4-7(9)3-5;1-5-4-6(8)2-3-7(5)9;1-5-2-3-6(8)4-7(5)9;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8/h1H3;2-3H,1H3;3*2-4H,1H3;3*2-5H,1H3.

What are the key properties of 1,3-difluoro-5-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,3-trifluoro-5-methylbenzene?

1,3-difluoro-5-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,3-trifluoro-5-methylbenzene has a molecular weight of 1042.96 g/mol, XLogP of 18.32, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluoro-5-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,3-trifluoro-5-methylbenzene is sourced from PubChem (CID 157185821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).