anisole;1,2-difluorobenzene;1,4-difluorobenzene;fluorobenzene;bis(1-fluoro-2-methoxybenzene);2-fluoro-1-methoxy-3-methylbenzene

C54H52F8O5 — CID 158254402

About anisole;1,2-difluorobenzene;1,4-difluorobenzene;fluorobenzene;bis(1-fluoro-2-methoxybenzene);2-fluoro-1-methoxy-3-methylbenzene

anisole;1,2-difluorobenzene;1,4-difluorobenzene;fluorobenzene;bis(1-fluoro-2-methoxybenzene);2-fluoro-1-methoxy-3-methylbenzene (PubChem CID 158254402) has the molecular formula C54H52F8O5 and a molecular weight of 932.99 g/mol. Its IUPAC name is anisole;1,2-difluorobenzene;1,4-difluorobenzene;fluorobenzene;bis(1-fluoro-2-methoxybenzene);2-fluoro-1-methoxy-3-methylbenzene.

Molecular Properties

• Compound Name: anisole;1,2-difluorobenzene;1,4-difluorobenzene;fluorobenzene;bis(1-fluoro-2-methoxybenzene);2-fluoro-1-methoxy-3-methylbenzene
• PubChem CID: 158254402
• Molecular Formula: C54H52F8O5
• Molecular Weight: 932.99 g/mol
• Exact Mass: 932.37
• IUPAC Name: anisole;1,2-difluorobenzene;1,4-difluorobenzene;fluorobenzene;bis(1-fluoro-2-methoxybenzene);2-fluoro-1-methoxy-3-methylbenzene
• SMILES: COc1cccc(C)c1F.COc1ccccc1.COc1ccccc1.COc1ccccc1F.COc1ccccc1F.Fc1ccc(F)cc1.Fc1ccccc1.Fc1ccccc1F
• InChI: InChI=1S/C8H9FO.2C7H7FO.2C7H8O.2C6H4F2.C6H5F/c1-6-4-3-5-7(10-2)8(6)9;2*1-9-7-5-3-2-4-6(7)8;2*1-8-7-5-3-2-4-6-7;7-5-1-2-6(8)4-3-5;7-5-3-1-2-4-6(5)8;7-6-4-2-1-3-5-6/h3-5H,1-2H3;2*2-5H,1H3;2*2-6H,1H3;2*1-4H;1-5H
• InChIKey: GHCHKEAOKGREHR-UHFFFAOYSA-N
• XLogP: 14.96
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.99
LogP ≤ 5	14.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of anisole;1,2-difluorobenzene;1,4-difluorobenzene;fluorobenzene;bis(1-fluoro-2-methoxybenzene);2-fluoro-1-methoxy-3-methylbenzene?

The IUPAC name of anisole;1,2-difluorobenzene;1,4-difluorobenzene;fluorobenzene;bis(1-fluoro-2-methoxybenzene);2-fluoro-1-methoxy-3-methylbenzene (CID 158254402) is anisole;1,2-difluorobenzene;1,4-difluorobenzene;fluorobenzene;bis(1-fluoro-2-methoxybenzene);2-fluoro-1-methoxy-3-methylbenzene.

What is the SMILES notation for anisole;1,2-difluorobenzene;1,4-difluorobenzene;fluorobenzene;bis(1-fluoro-2-methoxybenzene);2-fluoro-1-methoxy-3-methylbenzene?

The canonical SMILES for anisole;1,2-difluorobenzene;1,4-difluorobenzene;fluorobenzene;bis(1-fluoro-2-methoxybenzene);2-fluoro-1-methoxy-3-methylbenzene is COc1cccc(C)c1F.COc1ccccc1.COc1ccccc1.COc1ccccc1F.COc1ccccc1F.Fc1ccc(F)cc1.Fc1ccccc1.Fc1ccccc1F.

What is the InChIKey of anisole;1,2-difluorobenzene;1,4-difluorobenzene;fluorobenzene;bis(1-fluoro-2-methoxybenzene);2-fluoro-1-methoxy-3-methylbenzene?

The InChIKey is GHCHKEAOKGREHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO.2C7H7FO.2C7H8O.2C6H4F2.C6H5F/c1-6-4-3-5-7(10-2)8(6)9;2*1-9-7-5-3-2-4-6(7)8;2*1-8-7-5-3-2-4-6-7;7-5-1-2-6(8)4-3-5;7-5-3-1-2-4-6(5)8;7-6-4-2-1-3-5-6/h3-5H,1-2H3;2*2-5H,1H3;2*2-6H,1H3;2*1-4H;1-5H.

What are the key properties of anisole;1,2-difluorobenzene;1,4-difluorobenzene;fluorobenzene;bis(1-fluoro-2-methoxybenzene);2-fluoro-1-methoxy-3-methylbenzene?

anisole;1,2-difluorobenzene;1,4-difluorobenzene;fluorobenzene;bis(1-fluoro-2-methoxybenzene);2-fluoro-1-methoxy-3-methylbenzene has a molecular weight of 932.99 g/mol, XLogP of 14.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for anisole;1,2-difluorobenzene;1,4-difluorobenzene;fluorobenzene;bis(1-fluoro-2-methoxybenzene);2-fluoro-1-methoxy-3-methylbenzene is sourced from PubChem (CID 158254402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).