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

C36H35Br5F8LiN3O5 — CID 159202460

IUPAClithium;2-(5-bromo-2-pyridinyl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone;butane;2,5-dibromopyridine;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate;methane
SMILESBrc1ccc(Br)nc1.C.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.CH4.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;;/h1-6H;3-5H,2H2,1H3;1-3H;2H2,1H3;1,3-4H2,2H3;1H4;/q;;;;-1;;+1
InChIKeySNORXEQDIWOJNO-UHFFFAOYSA-N
MW1148.14 g/mol
LogP10.00
Rot. Bonds9

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

lithium;2-(5-bromo-2-pyridinyl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone;butane;2,5-dibromopyridine;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate;methane (PubChem CID 159202460) has the molecular formula C36H35Br5F8LiN3O5 and a molecular weight of 1148.14 g/mol. Its IUPAC name is lithium;2-(5-bromo-2-pyridinyl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone;butane;2,5-dibromopyridine;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate;methane.

Molecular Properties

Compound Namelithium;2-(5-bromo-2-pyridinyl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone;butane;2,5-dibromopyridine;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate;methane
PubChem CID159202460
Molecular FormulaC36H35Br5F8LiN3O5
Molecular Weight1148.14 g/mol
Exact Mass1142.85
IUPAC Namelithium;2-(5-bromo-2-pyridinyl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone;butane;2,5-dibromopyridine;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate;methane
SMILESBrc1ccc(Br)nc1.C.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.CH4.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;;/h1-6H;3-5H,2H2,1H3;1-3H;2H2,1H3;1,3-4H2,2H3;1H4;/q;;;;-1;;+1
InChIKeySNORXEQDIWOJNO-UHFFFAOYSA-N
XLogP10.00
TPSA108.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001148.14
LogP ≤ 510.00
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;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate;methane 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;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate;methane?
The IUPAC name of lithium;2-(5-bromo-2-pyridinyl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone;butane;2,5-dibromopyridine;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate;methane (CID 159202460) is lithium;2-(5-bromo-2-pyridinyl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone;butane;2,5-dibromopyridine;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate;methane.
What is the SMILES notation for lithium;2-(5-bromo-2-pyridinyl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone;butane;2,5-dibromopyridine;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate;methane?
The canonical SMILES for lithium;2-(5-bromo-2-pyridinyl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone;butane;2,5-dibromopyridine;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate;methane is Brc1ccc(Br)nc1.C.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;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate;methane?
The InChIKey is SNORXEQDIWOJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrF4NO.C9H8BrF2NO2.C5H3Br2N.C4H5BrF2O2.C4H9.CH4.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;;/h1-6H;3-5H,2H2,1H3;1-3H;2H2,1H3;1,3-4H2,2H3;1H4;/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;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate;methane?
lithium;2-(5-bromo-2-pyridinyl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone;butane;2,5-dibromopyridine;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate;methane has a molecular weight of 1148.14 g/mol, XLogP of 10.00, 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;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(5-bromo-2-pyridinyl)-2,2-difluoroacetate;methane is sourced from PubChem (CID 159202460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).