dimagnesium;1-chloro-2-(trifluoromethyl)benzene-4-ide;methylsulfanylbenzene;dibromide

C14H10Br2ClF3Mg2S — CID 19377745

IUPACdimagnesium;1-chloro-2-(trifluoromethyl)benzene-4-ide;methylsulfanylbenzene;dibromide
SMILESCSc1c[c-]ccc1.FC(F)(F)c1c[c-]ccc1Cl.[Br-].[Br-].[Mg+2].[Mg+2]
InChIInChI=1S/C7H3ClF3.C7H7S.2BrH.2Mg/c8-6-4-2-1-3-5(6)7(9,10)11;1-8-7-5-3-2-4-6-7;;;;/h2-4H;2-3,5-6H,1H3;2*1H;;/q2*-1;;;2*+2/p-2
InChIKeyVITYXFNMGZOOQI-UHFFFAOYSA-L
MW511.17 g/mol
LogP-1.39
Rot. Bonds1

About dimagnesium;1-chloro-2-(trifluoromethyl)benzene-4-ide;methylsulfanylbenzene;dibromide

dimagnesium;1-chloro-2-(trifluoromethyl)benzene-4-ide;methylsulfanylbenzene;dibromide (PubChem CID 19377745) has the molecular formula C14H10Br2ClF3Mg2S and a molecular weight of 511.17 g/mol. Its IUPAC name is dimagnesium;1-chloro-2-(trifluoromethyl)benzene-4-ide;methylsulfanylbenzene;dibromide.

Molecular Properties

Compound Namedimagnesium;1-chloro-2-(trifluoromethyl)benzene-4-ide;methylsulfanylbenzene;dibromide
PubChem CID19377745
Molecular FormulaC14H10Br2ClF3Mg2S
Molecular Weight511.17 g/mol
Exact Mass507.82
IUPAC Namedimagnesium;1-chloro-2-(trifluoromethyl)benzene-4-ide;methylsulfanylbenzene;dibromide
SMILESCSc1c[c-]ccc1.FC(F)(F)c1c[c-]ccc1Cl.[Br-].[Br-].[Mg+2].[Mg+2]
InChIInChI=1S/C7H3ClF3.C7H7S.2BrH.2Mg/c8-6-4-2-1-3-5(6)7(9,10)11;1-8-7-5-3-2-4-6-7;;;;/h2-4H;2-3,5-6H,1H3;2*1H;;/q2*-1;;;2*+2/p-2
InChIKeyVITYXFNMGZOOQI-UHFFFAOYSA-L
XLogP-1.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.17
LogP ≤ 5-1.39
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 dimagnesium;1-chloro-2-(trifluoromethyl)benzene-4-ide;methylsulfanylbenzene;dibromide?
The IUPAC name of dimagnesium;1-chloro-2-(trifluoromethyl)benzene-4-ide;methylsulfanylbenzene;dibromide (CID 19377745) is dimagnesium;1-chloro-2-(trifluoromethyl)benzene-4-ide;methylsulfanylbenzene;dibromide.
What is the SMILES notation for dimagnesium;1-chloro-2-(trifluoromethyl)benzene-4-ide;methylsulfanylbenzene;dibromide?
The canonical SMILES for dimagnesium;1-chloro-2-(trifluoromethyl)benzene-4-ide;methylsulfanylbenzene;dibromide is CSc1c[c-]ccc1.FC(F)(F)c1c[c-]ccc1Cl.[Br-].[Br-].[Mg+2].[Mg+2].
What is the InChIKey of dimagnesium;1-chloro-2-(trifluoromethyl)benzene-4-ide;methylsulfanylbenzene;dibromide?
The InChIKey is VITYXFNMGZOOQI-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H3ClF3.C7H7S.2BrH.2Mg/c8-6-4-2-1-3-5(6)7(9,10)11;1-8-7-5-3-2-4-6-7;;;;/h2-4H;2-3,5-6H,1H3;2*1H;;/q2*-1;;;2*+2/p-2.
What are the key properties of dimagnesium;1-chloro-2-(trifluoromethyl)benzene-4-ide;methylsulfanylbenzene;dibromide?
dimagnesium;1-chloro-2-(trifluoromethyl)benzene-4-ide;methylsulfanylbenzene;dibromide has a molecular weight of 511.17 g/mol, XLogP of -1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimagnesium;1-chloro-2-(trifluoromethyl)benzene-4-ide;methylsulfanylbenzene;dibromide is sourced from PubChem (CID 19377745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).