lithium;2-(5-bromo-2-pyridinyl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone;butane;2,5-dibromopyridine;ethane;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate

C37H37Br5F8LiN3O5 — CID 161047332

IUPAClithium;2-(5-bromo-2-pyridinyl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone;butane;2,5-dibromopyridine;ethane;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate
SMILESBrc1ccc(Br)nc1.CC.CCOC(=O)C(F)(F)Br.CCOC(=O)C(F)(F)c1ccc(Br)cn1.O=C(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1.[CH2-]CCC.[Li+]
InChIInChI=1S/C13H6BrF4NO.C9H8BrF2NO2.C5H3Br2N.C4H5BrF2O2.C4H9.C2H6.Li/c14-7-1-4-11(19-6-7)13(17,18)12(20)9-3-2-8(15)5-10(9)16;1-2-15-8(14)9(11,12)7-4-3-6(10)5-13-7;6-4-1-2-5(7)8-3-4;1-2-9-3(8)4(5,6)7;1-3-4-2;1-2;/h1-6H;3-5H,2H2,1H3;1-3H;2H2,1H3;1,3-4H2,2H3;1-2H3;/q;;;;-1;;+1
InChIKeyBJMCBZCRRLKXNP-UHFFFAOYSA-N
MW1162.16 g/mol
LogP10.39
Rot. Bonds9

About lithium;2-(5-bromo-2-pyridinyl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone;butane;2,5-dibromopyridine;ethane;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate

lithium;2-(5-bromo-2-pyridinyl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone;butane;2,5-dibromopyridine;ethane;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate (PubChem CID 161047332) has the molecular formula C37H37Br5F8LiN3O5 and a molecular weight of 1162.16 g/mol. Its IUPAC name is lithium;2-(5-bromo-2-pyridinyl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone;butane;2,5-dibromopyridine;ethane;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate.

Molecular Properties

Compound Namelithium;2-(5-bromo-2-pyridinyl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone;butane;2,5-dibromopyridine;ethane;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate
PubChem CID161047332
Molecular FormulaC37H37Br5F8LiN3O5
Molecular Weight1162.16 g/mol
Exact Mass1156.87
IUPAC Namelithium;2-(5-bromo-2-pyridinyl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone;butane;2,5-dibromopyridine;ethane;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate
SMILESBrc1ccc(Br)nc1.CC.CCOC(=O)C(F)(F)Br.CCOC(=O)C(F)(F)c1ccc(Br)cn1.O=C(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1.[CH2-]CCC.[Li+]
InChIInChI=1S/C13H6BrF4NO.C9H8BrF2NO2.C5H3Br2N.C4H5BrF2O2.C4H9.C2H6.Li/c14-7-1-4-11(19-6-7)13(17,18)12(20)9-3-2-8(15)5-10(9)16;1-2-15-8(14)9(11,12)7-4-3-6(10)5-13-7;6-4-1-2-5(7)8-3-4;1-2-9-3(8)4(5,6)7;1-3-4-2;1-2;/h1-6H;3-5H,2H2,1H3;1-3H;2H2,1H3;1,3-4H2,2H3;1-2H3;/q;;;;-1;;+1
InChIKeyBJMCBZCRRLKXNP-UHFFFAOYSA-N
XLogP10.39
TPSA108.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001162.16
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze lithium;2-(5-bromo-2-pyridinyl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone;butane;2,5-dibromopyridine;ethane;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;2-(5-bromo-2-pyridinyl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone;butane;2,5-dibromopyridine;ethane;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate?
The IUPAC name of lithium;2-(5-bromo-2-pyridinyl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone;butane;2,5-dibromopyridine;ethane;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate (CID 161047332) is lithium;2-(5-bromo-2-pyridinyl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone;butane;2,5-dibromopyridine;ethane;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate.
What is the SMILES notation for lithium;2-(5-bromo-2-pyridinyl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone;butane;2,5-dibromopyridine;ethane;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate?
The canonical SMILES for lithium;2-(5-bromo-2-pyridinyl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone;butane;2,5-dibromopyridine;ethane;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate is Brc1ccc(Br)nc1.CC.CCOC(=O)C(F)(F)Br.CCOC(=O)C(F)(F)c1ccc(Br)cn1.O=C(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1.[CH2-]CCC.[Li+].
What is the InChIKey of lithium;2-(5-bromo-2-pyridinyl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone;butane;2,5-dibromopyridine;ethane;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate?
The InChIKey is BJMCBZCRRLKXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrF4NO.C9H8BrF2NO2.C5H3Br2N.C4H5BrF2O2.C4H9.C2H6.Li/c14-7-1-4-11(19-6-7)13(17,18)12(20)9-3-2-8(15)5-10(9)16;1-2-15-8(14)9(11,12)7-4-3-6(10)5-13-7;6-4-1-2-5(7)8-3-4;1-2-9-3(8)4(5,6)7;1-3-4-2;1-2;/h1-6H;3-5H,2H2,1H3;1-3H;2H2,1H3;1,3-4H2,2H3;1-2H3;/q;;;;-1;;+1.
What are the key properties of lithium;2-(5-bromo-2-pyridinyl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone;butane;2,5-dibromopyridine;ethane;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate?
lithium;2-(5-bromo-2-pyridinyl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone;butane;2,5-dibromopyridine;ethane;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate has a molecular weight of 1162.16 g/mol, XLogP of 10.39, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-(5-bromo-2-pyridinyl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone;butane;2,5-dibromopyridine;ethane;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate is sourced from PubChem (CID 161047332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).