magnesium;1-(6-acetyl-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;2-[5-[1-(aminomethyl)-4,4-difluorocyclohexyl]-2-pyridinyl]propan-2-ol;carbanide;4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexane-1-carbonitrile;methane;oxolane;bromide

C51H73BrF6MgN6O4 — CID 159381679

IUPACmagnesium;1-(6-acetyl-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;2-[5-[1-(aminomethyl)-4,4-difluorocyclohexyl]-2-pyridinyl]propan-2-ol;carbanide;4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexane-1-carbonitrile;methane;oxolane;bromide
SMILESC.C.C1CCOC1.CC(=O)c1ccc(C2(C#N)CCC(F)(F)CC2)cn1.CC(C)(O)c1ccc(C2(C#N)CCC(F)(F)CC2)cn1.CC(C)(O)c1ccc(C2(CN)CCC(F)(F)CC2)cn1.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C15H22F2N2O.C15H18F2N2O.C14H14F2N2O.C4H8O.2CH4.CH3.BrH.Mg/c2*1-13(2,20)12-4-3-11(9-19-12)14(10-18)5-7-15(16,17)8-6-14;1-10(19)12-3-2-11(8-18-12)13(9-17)4-6-14(15,16)7-5-13;1-2-4-5-3-1;;;;;/h3-4,9,20H,5-8,10,18H2,1-2H3;3-4,9,20H,5-8H2,1-2H3;2-3,8H,4-7H2,1H3;1-4H2;2*1H4;1H3;1H;/q;;;;;;-1;;+2/p-1
InChIKeyWMIBAXUUHZITAQ-UHFFFAOYSA-M
MW1052.38 g/mol
LogP8.39
Rot. Bonds7

About magnesium;1-(6-acetyl-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;2-[5-[1-(aminomethyl)-4,4-difluorocyclohexyl]-2-pyridinyl]propan-2-ol;carbanide;4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexane-1-carbonitrile;methane;oxolane;bromide

magnesium;1-(6-acetyl-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;2-[5-[1-(aminomethyl)-4,4-difluorocyclohexyl]-2-pyridinyl]propan-2-ol;carbanide;4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexane-1-carbonitrile;methane;oxolane;bromide (PubChem CID 159381679) has the molecular formula C51H73BrF6MgN6O4 and a molecular weight of 1052.38 g/mol. Its IUPAC name is magnesium;1-(6-acetyl-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;2-[5-[1-(aminomethyl)-4,4-difluorocyclohexyl]-2-pyridinyl]propan-2-ol;carbanide;4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexane-1-carbonitrile;methane;oxolane;bromide.

Molecular Properties

Compound Namemagnesium;1-(6-acetyl-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;2-[5-[1-(aminomethyl)-4,4-difluorocyclohexyl]-2-pyridinyl]propan-2-ol;carbanide;4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexane-1-carbonitrile;methane;oxolane;bromide
PubChem CID159381679
Molecular FormulaC51H73BrF6MgN6O4
Molecular Weight1052.38 g/mol
Exact Mass1050.46
IUPAC Namemagnesium;1-(6-acetyl-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;2-[5-[1-(aminomethyl)-4,4-difluorocyclohexyl]-2-pyridinyl]propan-2-ol;carbanide;4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexane-1-carbonitrile;methane;oxolane;bromide
SMILESC.C.C1CCOC1.CC(=O)c1ccc(C2(C#N)CCC(F)(F)CC2)cn1.CC(C)(O)c1ccc(C2(C#N)CCC(F)(F)CC2)cn1.CC(C)(O)c1ccc(C2(CN)CCC(F)(F)CC2)cn1.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C15H22F2N2O.C15H18F2N2O.C14H14F2N2O.C4H8O.2CH4.CH3.BrH.Mg/c2*1-13(2,20)12-4-3-11(9-19-12)14(10-18)5-7-15(16,17)8-6-14;1-10(19)12-3-2-11(8-18-12)13(9-17)4-6-14(15,16)7-5-13;1-2-4-5-3-1;;;;;/h3-4,9,20H,5-8,10,18H2,1-2H3;3-4,9,20H,5-8H2,1-2H3;2-3,8H,4-7H2,1H3;1-4H2;2*1H4;1H3;1H;/q;;;;;;-1;;+2/p-1
InChIKeyWMIBAXUUHZITAQ-UHFFFAOYSA-M
XLogP8.39
TPSA179.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.38
LogP ≤ 58.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze magnesium;1-(6-acetyl-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;2-[5-[1-(aminomethyl)-4,4-difluorocyclohexyl]-2-pyridinyl]propan-2-ol;carbanide;4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexane-1-carbonitrile;methane;oxolane;bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of magnesium;1-(6-acetyl-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;2-[5-[1-(aminomethyl)-4,4-difluorocyclohexyl]-2-pyridinyl]propan-2-ol;carbanide;4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexane-1-carbonitrile;methane;oxolane;bromide?
The IUPAC name of magnesium;1-(6-acetyl-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;2-[5-[1-(aminomethyl)-4,4-difluorocyclohexyl]-2-pyridinyl]propan-2-ol;carbanide;4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexane-1-carbonitrile;methane;oxolane;bromide (CID 159381679) is magnesium;1-(6-acetyl-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;2-[5-[1-(aminomethyl)-4,4-difluorocyclohexyl]-2-pyridinyl]propan-2-ol;carbanide;4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexane-1-carbonitrile;methane;oxolane;bromide.
What is the SMILES notation for magnesium;1-(6-acetyl-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;2-[5-[1-(aminomethyl)-4,4-difluorocyclohexyl]-2-pyridinyl]propan-2-ol;carbanide;4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexane-1-carbonitrile;methane;oxolane;bromide?
The canonical SMILES for magnesium;1-(6-acetyl-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;2-[5-[1-(aminomethyl)-4,4-difluorocyclohexyl]-2-pyridinyl]propan-2-ol;carbanide;4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexane-1-carbonitrile;methane;oxolane;bromide is C.C.C1CCOC1.CC(=O)c1ccc(C2(C#N)CCC(F)(F)CC2)cn1.CC(C)(O)c1ccc(C2(C#N)CCC(F)(F)CC2)cn1.CC(C)(O)c1ccc(C2(CN)CCC(F)(F)CC2)cn1.[Br-].[CH3-].[Mg+2].
What is the InChIKey of magnesium;1-(6-acetyl-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;2-[5-[1-(aminomethyl)-4,4-difluorocyclohexyl]-2-pyridinyl]propan-2-ol;carbanide;4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexane-1-carbonitrile;methane;oxolane;bromide?
The InChIKey is WMIBAXUUHZITAQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22F2N2O.C15H18F2N2O.C14H14F2N2O.C4H8O.2CH4.CH3.BrH.Mg/c2*1-13(2,20)12-4-3-11(9-19-12)14(10-18)5-7-15(16,17)8-6-14;1-10(19)12-3-2-11(8-18-12)13(9-17)4-6-14(15,16)7-5-13;1-2-4-5-3-1;;;;;/h3-4,9,20H,5-8,10,18H2,1-2H3;3-4,9,20H,5-8H2,1-2H3;2-3,8H,4-7H2,1H3;1-4H2;2*1H4;1H3;1H;/q;;;;;;-1;;+2/p-1.
What are the key properties of magnesium;1-(6-acetyl-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;2-[5-[1-(aminomethyl)-4,4-difluorocyclohexyl]-2-pyridinyl]propan-2-ol;carbanide;4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexane-1-carbonitrile;methane;oxolane;bromide?
magnesium;1-(6-acetyl-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;2-[5-[1-(aminomethyl)-4,4-difluorocyclohexyl]-2-pyridinyl]propan-2-ol;carbanide;4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexane-1-carbonitrile;methane;oxolane;bromide has a molecular weight of 1052.38 g/mol, XLogP of 8.39, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;1-(6-acetyl-3-pyridinyl)-4,4-difluorocyclohexane-1-carbonitrile;2-[5-[1-(aminomethyl)-4,4-difluorocyclohexyl]-2-pyridinyl]propan-2-ol;carbanide;4,4-difluoro-1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]cyclohexane-1-carbonitrile;methane;oxolane;bromide is sourced from PubChem (CID 159381679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).