potassium;N-(4-bromo-2,6-difluorophenyl)-N'-propan-2-ylethanimidamide;6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;deuterio(fluoro)methane;2-methylpropan-2-olate

C27H37Br2F4KN4O — CID 161399158

IUPACpotassium;N-(4-bromo-2,6-difluorophenyl)-N'-propan-2-ylethanimidamide;6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;deuterio(fluoro)methane;2-methylpropan-2-olate
SMILESC/C(=N\C(C)C)Nc1c(F)cc(Br)cc1F.CC(C)(C)[O-].Cc1nc2c(F)cc(Br)cc2n1C(C)C.[2H]CF.[K+]
InChIInChI=1S/C11H13BrF2N2.C11H12BrFN2.C4H9O.CH3F.K/c1-6(2)15-7(3)16-11-9(13)4-8(12)5-10(11)14;1-6(2)15-7(3)14-11-9(13)4-8(12)5-10(11)15;1-4(2,3)5;1-2;/h4-6H,1-3H3,(H,15,16);4-6H,1-3H3;1-3H3;1H3;/q;;-1;;+1/i;;;1D;
InChIKeyVTZUXYKZOZWMJA-JLMMQWLNSA-N
MW709.52 g/mol
LogP5.53
Rot. Bonds3

About potassium;N-(4-bromo-2,6-difluorophenyl)-N'-propan-2-ylethanimidamide;6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;deuterio(fluoro)methane;2-methylpropan-2-olate

potassium;N-(4-bromo-2,6-difluorophenyl)-N'-propan-2-ylethanimidamide;6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;deuterio(fluoro)methane;2-methylpropan-2-olate (PubChem CID 161399158) has the molecular formula C27H37Br2F4KN4O and a molecular weight of 709.52 g/mol. Its IUPAC name is potassium;N-(4-bromo-2,6-difluorophenyl)-N'-propan-2-ylethanimidamide;6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;deuterio(fluoro)methane;2-methylpropan-2-olate.

Molecular Properties

Compound Namepotassium;N-(4-bromo-2,6-difluorophenyl)-N'-propan-2-ylethanimidamide;6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;deuterio(fluoro)methane;2-methylpropan-2-olate
PubChem CID161399158
Molecular FormulaC27H37Br2F4KN4O
Molecular Weight709.52 g/mol
Exact Mass707.10
IUPAC Namepotassium;N-(4-bromo-2,6-difluorophenyl)-N'-propan-2-ylethanimidamide;6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;deuterio(fluoro)methane;2-methylpropan-2-olate
SMILESC/C(=N\C(C)C)Nc1c(F)cc(Br)cc1F.CC(C)(C)[O-].Cc1nc2c(F)cc(Br)cc2n1C(C)C.[2H]CF.[K+]
InChIInChI=1S/C11H13BrF2N2.C11H12BrFN2.C4H9O.CH3F.K/c1-6(2)15-7(3)16-11-9(13)4-8(12)5-10(11)14;1-6(2)15-7(3)14-11-9(13)4-8(12)5-10(11)15;1-4(2,3)5;1-2;/h4-6H,1-3H3,(H,15,16);4-6H,1-3H3;1-3H3;1H3;/q;;-1;;+1/i;;;1D;
InChIKeyVTZUXYKZOZWMJA-JLMMQWLNSA-N
XLogP5.53
TPSA65.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.52
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze potassium;N-(4-bromo-2,6-difluorophenyl)-N'-propan-2-ylethanimidamide;6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;deuterio(fluoro)methane;2-methylpropan-2-olate with MolForge

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Related Compounds

6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;hydrochloride
CID 177312133
N-(4-bromo-2,6-difluorophenyl)-N'-propan-2-ylethanimidamide;ethane
CID 142598031
tert-butyl N-[(2R)-2-(6-bromo-4-fluoro-2-methylbenzimidazol-1-yl)propyl]carbamate
CID 153446305
N-(4-bromo-2,6-difluorophenyl)-2,2,2-trifluoro-N'-propan-2-ylethanimidamide
CID 154967751
6-bromo-4-fluoro-1,2-dimethylbenzimidazole
CID 146232538
6-bromo-2-ethoxy-4-fluoro-1-propan-2-ylbenzimidazole
CID 138622341
(6-bromo-4-fluoro-1-propan-2-ylbenzimidazol-2-yl)methoxy-iodophosphane
CID 146232535
(1S)-1-(6-bromo-1-tert-butyl-4-fluorobenzimidazol-2-yl)ethanol
CID 146219945
7-bromo-5-fluoro-1-propan-2-ylquinoxalin-2-one;ethane
CID 166121068
2,4,6-trimethyl-1-propan-2-ylimidazo[4,5-c]pyridine
CID 130438251
4-fluoro-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-methyl-1-propan-2-ylbenzimidazole
CID 142373688
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-methylpyridin-2-amine
CID 135162251

Frequently Asked Questions

What is the IUPAC name of potassium;N-(4-bromo-2,6-difluorophenyl)-N'-propan-2-ylethanimidamide;6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;deuterio(fluoro)methane;2-methylpropan-2-olate?
The IUPAC name of potassium;N-(4-bromo-2,6-difluorophenyl)-N'-propan-2-ylethanimidamide;6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;deuterio(fluoro)methane;2-methylpropan-2-olate (CID 161399158) is potassium;N-(4-bromo-2,6-difluorophenyl)-N'-propan-2-ylethanimidamide;6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;deuterio(fluoro)methane;2-methylpropan-2-olate.
What is the SMILES notation for potassium;N-(4-bromo-2,6-difluorophenyl)-N'-propan-2-ylethanimidamide;6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;deuterio(fluoro)methane;2-methylpropan-2-olate?
The canonical SMILES for potassium;N-(4-bromo-2,6-difluorophenyl)-N'-propan-2-ylethanimidamide;6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;deuterio(fluoro)methane;2-methylpropan-2-olate is C/C(=N\C(C)C)Nc1c(F)cc(Br)cc1F.CC(C)(C)[O-].Cc1nc2c(F)cc(Br)cc2n1C(C)C.[2H]CF.[K+].
What is the InChIKey of potassium;N-(4-bromo-2,6-difluorophenyl)-N'-propan-2-ylethanimidamide;6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;deuterio(fluoro)methane;2-methylpropan-2-olate?
The InChIKey is VTZUXYKZOZWMJA-JLMMQWLNSA-N. The full InChI is InChI=1S/C11H13BrF2N2.C11H12BrFN2.C4H9O.CH3F.K/c1-6(2)15-7(3)16-11-9(13)4-8(12)5-10(11)14;1-6(2)15-7(3)14-11-9(13)4-8(12)5-10(11)15;1-4(2,3)5;1-2;/h4-6H,1-3H3,(H,15,16);4-6H,1-3H3;1-3H3;1H3;/q;;-1;;+1/i;;;1D;.
What are the key properties of potassium;N-(4-bromo-2,6-difluorophenyl)-N'-propan-2-ylethanimidamide;6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;deuterio(fluoro)methane;2-methylpropan-2-olate?
potassium;N-(4-bromo-2,6-difluorophenyl)-N'-propan-2-ylethanimidamide;6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;deuterio(fluoro)methane;2-methylpropan-2-olate has a molecular weight of 709.52 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;N-(4-bromo-2,6-difluorophenyl)-N'-propan-2-ylethanimidamide;6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;deuterio(fluoro)methane;2-methylpropan-2-olate is sourced from PubChem (CID 161399158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).