1-bromo-4-[1-(difluoromethoxy)-1,3-difluoro-2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene

C24H21BrF4O3 — CID 151805694

About 1-bromo-4-[1-(difluoromethoxy)-1,3-difluoro-2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene

1-bromo-4-[1-(difluoromethoxy)-1,3-difluoro-2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene (PubChem CID 151805694) has the molecular formula C24H21BrF4O3 and a molecular weight of 513.33 g/mol. Its IUPAC name is 1-bromo-4-[1-(difluoromethoxy)-1,3-difluoro-2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene.

Molecular Properties

• Compound Name: 1-bromo-4-[1-(difluoromethoxy)-1,3-difluoro-2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
• PubChem CID: 151805694
• Molecular Formula: C24H21BrF4O3
• Molecular Weight: 513.33 g/mol
• Exact Mass: 512.06
• IUPAC Name: 1-bromo-4-[1-(difluoromethoxy)-1,3-difluoro-2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
• SMILES: CC(CF)(c1ccc(Br)cc1)C(F)(OCc1cccc(Oc2ccccc2)c1)OC(F)F
• InChI: InChI=1S/C24H21BrF4O3/c1-23(16-26,18-10-12-19(25)13-11-18)24(29,32-22(27)28)30-15-17-6-5-9-21(14-17)31-20-7-3-2-4-8-20/h2-14,22H,15-16H2,1H3
• InChIKey: RZOCIIZNRLTYES-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.33
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[1-(difluoromethoxy)-1,3-difluoro-2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?

The IUPAC name of 1-bromo-4-[1-(difluoromethoxy)-1,3-difluoro-2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene (CID 151805694) is 1-bromo-4-[1-(difluoromethoxy)-1,3-difluoro-2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene.

What is the SMILES notation for 1-bromo-4-[1-(difluoromethoxy)-1,3-difluoro-2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?

The canonical SMILES for 1-bromo-4-[1-(difluoromethoxy)-1,3-difluoro-2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene is CC(CF)(c1ccc(Br)cc1)C(F)(OCc1cccc(Oc2ccccc2)c1)OC(F)F.

What is the InChIKey of 1-bromo-4-[1-(difluoromethoxy)-1,3-difluoro-2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?

The InChIKey is RZOCIIZNRLTYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrF4O3/c1-23(16-26,18-10-12-19(25)13-11-18)24(29,32-22(27)28)30-15-17-6-5-9-21(14-17)31-20-7-3-2-4-8-20/h2-14,22H,15-16H2,1H3.

What are the key properties of 1-bromo-4-[1-(difluoromethoxy)-1,3-difluoro-2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?

1-bromo-4-[1-(difluoromethoxy)-1,3-difluoro-2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene has a molecular weight of 513.33 g/mol, XLogP of 7.55, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-4-[1-(difluoromethoxy)-1,3-difluoro-2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene is sourced from PubChem (CID 151805694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).