magnesium;1-[(2-fluorobenzene-4-id-1-yl)methyl]azepane;bromide

C13H17BrFMgN — CID 91655307

IUPACmagnesium;1-[(2-fluorobenzene-4-id-1-yl)methyl]azepane;bromide
SMILESFc1c[c-]ccc1CN1CCCCCC1.[Br-].[Mg+2]
InChIInChI=1S/C13H17FN.BrH.Mg/c14-13-8-4-3-7-12(13)11-15-9-5-1-2-6-10-15;;/h3,7-8H,1-2,5-6,9-11H2;1H;/q-1;;+2/p-1
InChIKeyWWSAFJKJGSFGDB-UHFFFAOYSA-M
MW310.49 g/mol
LogP-0.37
Rot. Bonds2

About magnesium;1-[(2-fluorobenzene-4-id-1-yl)methyl]azepane;bromide

magnesium;1-[(2-fluorobenzene-4-id-1-yl)methyl]azepane;bromide (PubChem CID 91655307) has the molecular formula C13H17BrFMgN and a molecular weight of 310.49 g/mol. Its IUPAC name is magnesium;1-[(2-fluorobenzene-4-id-1-yl)methyl]azepane;bromide.

Molecular Properties

Compound Namemagnesium;1-[(2-fluorobenzene-4-id-1-yl)methyl]azepane;bromide
PubChem CID91655307
Molecular FormulaC13H17BrFMgN
Molecular Weight310.49 g/mol
Exact Mass309.04
IUPAC Namemagnesium;1-[(2-fluorobenzene-4-id-1-yl)methyl]azepane;bromide
SMILESFc1c[c-]ccc1CN1CCCCCC1.[Br-].[Mg+2]
InChIInChI=1S/C13H17FN.BrH.Mg/c14-13-8-4-3-7-12(13)11-15-9-5-1-2-6-10-15;;/h3,7-8H,1-2,5-6,9-11H2;1H;/q-1;;+2/p-1
InChIKeyWWSAFJKJGSFGDB-UHFFFAOYSA-M
XLogP-0.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 5-0.37
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-fluorobenzene-4-id-1-yl)methyl]azepane;bromide?
The IUPAC name of magnesium;1-[(2-fluorobenzene-4-id-1-yl)methyl]azepane;bromide (CID 91655307) is magnesium;1-[(2-fluorobenzene-4-id-1-yl)methyl]azepane;bromide.
What is the SMILES notation for magnesium;1-[(2-fluorobenzene-4-id-1-yl)methyl]azepane;bromide?
The canonical SMILES for magnesium;1-[(2-fluorobenzene-4-id-1-yl)methyl]azepane;bromide is Fc1c[c-]ccc1CN1CCCCCC1.[Br-].[Mg+2].
What is the InChIKey of magnesium;1-[(2-fluorobenzene-4-id-1-yl)methyl]azepane;bromide?
The InChIKey is WWSAFJKJGSFGDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17FN.BrH.Mg/c14-13-8-4-3-7-12(13)11-15-9-5-1-2-6-10-15;;/h3,7-8H,1-2,5-6,9-11H2;1H;/q-1;;+2/p-1.
What are the key properties of magnesium;1-[(2-fluorobenzene-4-id-1-yl)methyl]azepane;bromide?
magnesium;1-[(2-fluorobenzene-4-id-1-yl)methyl]azepane;bromide has a molecular weight of 310.49 g/mol, XLogP of -0.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;1-[(2-fluorobenzene-4-id-1-yl)methyl]azepane;bromide is sourced from PubChem (CID 91655307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).