magnesium;1,2-difluoro-4-(phenoxymethyl)benzene;bromide

C13H9BrF2MgO — CID 91657583

IUPACmagnesium;1,2-difluoro-4-(phenoxymethyl)benzene;bromide
SMILESFc1ccc(COc2c[c-]ccc2)cc1F.[Br-].[Mg+2]
InChIInChI=1S/C13H9F2O.BrH.Mg/c14-12-7-6-10(8-13(12)15)9-16-11-4-2-1-3-5-11;;/h1-2,4-8H,9H2;1H;/q-1;;+2/p-1
InChIKeyREBUQTDLYYZPPL-UHFFFAOYSA-M
MW323.42 g/mol
LogP-0.03
Rot. Bonds3

About magnesium;1,2-difluoro-4-(phenoxymethyl)benzene;bromide

magnesium;1,2-difluoro-4-(phenoxymethyl)benzene;bromide (PubChem CID 91657583) has the molecular formula C13H9BrF2MgO and a molecular weight of 323.42 g/mol. Its IUPAC name is magnesium;1,2-difluoro-4-(phenoxymethyl)benzene;bromide.

Molecular Properties

Compound Namemagnesium;1,2-difluoro-4-(phenoxymethyl)benzene;bromide
PubChem CID91657583
Molecular FormulaC13H9BrF2MgO
Molecular Weight323.42 g/mol
Exact Mass321.97
IUPAC Namemagnesium;1,2-difluoro-4-(phenoxymethyl)benzene;bromide
SMILESFc1ccc(COc2c[c-]ccc2)cc1F.[Br-].[Mg+2]
InChIInChI=1S/C13H9F2O.BrH.Mg/c14-12-7-6-10(8-13(12)15)9-16-11-4-2-1-3-5-11;;/h1-2,4-8H,9H2;1H;/q-1;;+2/p-1
InChIKeyREBUQTDLYYZPPL-UHFFFAOYSA-M
XLogP-0.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of magnesium;1,2-difluoro-4-(phenoxymethyl)benzene;bromide?
The IUPAC name of magnesium;1,2-difluoro-4-(phenoxymethyl)benzene;bromide (CID 91657583) is magnesium;1,2-difluoro-4-(phenoxymethyl)benzene;bromide.
What is the SMILES notation for magnesium;1,2-difluoro-4-(phenoxymethyl)benzene;bromide?
The canonical SMILES for magnesium;1,2-difluoro-4-(phenoxymethyl)benzene;bromide is Fc1ccc(COc2c[c-]ccc2)cc1F.[Br-].[Mg+2].
What is the InChIKey of magnesium;1,2-difluoro-4-(phenoxymethyl)benzene;bromide?
The InChIKey is REBUQTDLYYZPPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9F2O.BrH.Mg/c14-12-7-6-10(8-13(12)15)9-16-11-4-2-1-3-5-11;;/h1-2,4-8H,9H2;1H;/q-1;;+2/p-1.
What are the key properties of magnesium;1,2-difluoro-4-(phenoxymethyl)benzene;bromide?
magnesium;1,2-difluoro-4-(phenoxymethyl)benzene;bromide has a molecular weight of 323.42 g/mol, XLogP of -0.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;1,2-difluoro-4-(phenoxymethyl)benzene;bromide is sourced from PubChem (CID 91657583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).