1,4-dibromo-2-(difluoromethoxy)-3-iodobenzene

C7H3Br2F2IO — CID 118813499

IUPAC1,4-dibromo-2-(difluoromethoxy)-3-iodobenzene
SMILESFC(F)Oc1c(Br)ccc(Br)c1I
InChIInChI=1S/C7H3Br2F2IO/c8-3-1-2-4(9)6(5(3)12)13-7(10)11/h1-2,7H
InChIKeyPXWLGVDDKFODDU-UHFFFAOYSA-N
MW427.81 g/mol
LogP4.42
Rot. Bonds2

About 1,4-dibromo-2-(difluoromethoxy)-3-iodobenzene

1,4-dibromo-2-(difluoromethoxy)-3-iodobenzene (PubChem CID 118813499) has the molecular formula C7H3Br2F2IO and a molecular weight of 427.81 g/mol. Its IUPAC name is 1,4-dibromo-2-(difluoromethoxy)-3-iodobenzene.

Molecular Properties

Compound Name1,4-dibromo-2-(difluoromethoxy)-3-iodobenzene
PubChem CID118813499
Molecular FormulaC7H3Br2F2IO
Molecular Weight427.81 g/mol
Exact Mass425.76
IUPAC Name1,4-dibromo-2-(difluoromethoxy)-3-iodobenzene
SMILESFC(F)Oc1c(Br)ccc(Br)c1I
InChIInChI=1S/C7H3Br2F2IO/c8-3-1-2-4(9)6(5(3)12)13-7(10)11/h1-2,7H
InChIKeyPXWLGVDDKFODDU-UHFFFAOYSA-N
XLogP4.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.81
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2-(difluoromethoxy)-3-iodobenzene?
The IUPAC name of 1,4-dibromo-2-(difluoromethoxy)-3-iodobenzene (CID 118813499) is 1,4-dibromo-2-(difluoromethoxy)-3-iodobenzene.
What is the SMILES notation for 1,4-dibromo-2-(difluoromethoxy)-3-iodobenzene?
The canonical SMILES for 1,4-dibromo-2-(difluoromethoxy)-3-iodobenzene is FC(F)Oc1c(Br)ccc(Br)c1I.
What is the InChIKey of 1,4-dibromo-2-(difluoromethoxy)-3-iodobenzene?
The InChIKey is PXWLGVDDKFODDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Br2F2IO/c8-3-1-2-4(9)6(5(3)12)13-7(10)11/h1-2,7H.
What are the key properties of 1,4-dibromo-2-(difluoromethoxy)-3-iodobenzene?
1,4-dibromo-2-(difluoromethoxy)-3-iodobenzene has a molecular weight of 427.81 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2-(difluoromethoxy)-3-iodobenzene is sourced from PubChem (CID 118813499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).