5-bromo-2-[(4-bromo-2,6-difluorophenyl)methoxymethoxymethoxymethyl]-1,3-difluorobenzene

C16H12Br2F4O3 — CID 139973452

IUPAC5-bromo-2-[(4-bromo-2,6-difluorophenyl)methoxymethoxymethoxymethyl]-1,3-difluorobenzene
SMILESFc1cc(Br)cc(F)c1COCOCOCc1c(F)cc(Br)cc1F
InChIInChI=1S/C16H12Br2F4O3/c17-9-1-13(19)11(14(20)2-9)5-23-7-25-8-24-6-12-15(21)3-10(18)4-16(12)22/h1-4H,5-8H2
InChIKeyVSXFQBBGJGKGFR-UHFFFAOYSA-N
MW488.07 g/mol
LogP5.43
Rot. Bonds8

About 5-bromo-2-[(4-bromo-2,6-difluorophenyl)methoxymethoxymethoxymethyl]-1,3-difluorobenzene

5-bromo-2-[(4-bromo-2,6-difluorophenyl)methoxymethoxymethoxymethyl]-1,3-difluorobenzene (PubChem CID 139973452) has the molecular formula C16H12Br2F4O3 and a molecular weight of 488.07 g/mol. Its IUPAC name is 5-bromo-2-[(4-bromo-2,6-difluorophenyl)methoxymethoxymethoxymethyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name5-bromo-2-[(4-bromo-2,6-difluorophenyl)methoxymethoxymethoxymethyl]-1,3-difluorobenzene
PubChem CID139973452
Molecular FormulaC16H12Br2F4O3
Molecular Weight488.07 g/mol
Exact Mass485.91
IUPAC Name5-bromo-2-[(4-bromo-2,6-difluorophenyl)methoxymethoxymethoxymethyl]-1,3-difluorobenzene
SMILESFc1cc(Br)cc(F)c1COCOCOCc1c(F)cc(Br)cc1F
InChIInChI=1S/C16H12Br2F4O3/c17-9-1-13(19)11(14(20)2-9)5-23-7-25-8-24-6-12-15(21)3-10(18)4-16(12)22/h1-4H,5-8H2
InChIKeyVSXFQBBGJGKGFR-UHFFFAOYSA-N
XLogP5.43
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.07
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-bromo-2,6-difluorophenyl)methoxymethoxymethoxymethyl]-1,3-difluorobenzene?
The IUPAC name of 5-bromo-2-[(4-bromo-2,6-difluorophenyl)methoxymethoxymethoxymethyl]-1,3-difluorobenzene (CID 139973452) is 5-bromo-2-[(4-bromo-2,6-difluorophenyl)methoxymethoxymethoxymethyl]-1,3-difluorobenzene.
What is the SMILES notation for 5-bromo-2-[(4-bromo-2,6-difluorophenyl)methoxymethoxymethoxymethyl]-1,3-difluorobenzene?
The canonical SMILES for 5-bromo-2-[(4-bromo-2,6-difluorophenyl)methoxymethoxymethoxymethyl]-1,3-difluorobenzene is Fc1cc(Br)cc(F)c1COCOCOCc1c(F)cc(Br)cc1F.
What is the InChIKey of 5-bromo-2-[(4-bromo-2,6-difluorophenyl)methoxymethoxymethoxymethyl]-1,3-difluorobenzene?
The InChIKey is VSXFQBBGJGKGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2F4O3/c17-9-1-13(19)11(14(20)2-9)5-23-7-25-8-24-6-12-15(21)3-10(18)4-16(12)22/h1-4H,5-8H2.
What are the key properties of 5-bromo-2-[(4-bromo-2,6-difluorophenyl)methoxymethoxymethoxymethyl]-1,3-difluorobenzene?
5-bromo-2-[(4-bromo-2,6-difluorophenyl)methoxymethoxymethoxymethyl]-1,3-difluorobenzene has a molecular weight of 488.07 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-bromo-2,6-difluorophenyl)methoxymethoxymethoxymethyl]-1,3-difluorobenzene is sourced from PubChem (CID 139973452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).