azane;5-bromo-2-ethenyl-3-fluoropyridine;2,5-dibromo-3-fluoropyridine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane

C21H29BBr3F2N3O2 — CID 159142505

IUPACazane;5-bromo-2-ethenyl-3-fluoropyridine;2,5-dibromo-3-fluoropyridine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
SMILESC.C=CB1OC(C)(C)C(C)(C)O1.C=Cc1ncc(Br)cc1F.Fc1cc(Br)cnc1Br.N
InChIInChI=1S/C8H15BO2.C7H5BrFN.C5H2Br2FN.CH4.H3N/c1-6-9-10-7(2,3)8(4,5)11-9;1-2-7-6(9)3-5(8)4-10-7;6-3-1-4(8)5(7)9-2-3;;/h6H,1H2,2-5H3;2-4H,1H2;1-2H;1H4;1H3
InChIKeyDAWVKOTWDGXMLE-UHFFFAOYSA-N
MW644.00 g/mol
LogP7.97
Rot. Bonds2

About azane;5-bromo-2-ethenyl-3-fluoropyridine;2,5-dibromo-3-fluoropyridine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane

azane;5-bromo-2-ethenyl-3-fluoropyridine;2,5-dibromo-3-fluoropyridine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane (PubChem CID 159142505) has the molecular formula C21H29BBr3F2N3O2 and a molecular weight of 644.00 g/mol. Its IUPAC name is azane;5-bromo-2-ethenyl-3-fluoropyridine;2,5-dibromo-3-fluoropyridine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane.

Molecular Properties

Compound Nameazane;5-bromo-2-ethenyl-3-fluoropyridine;2,5-dibromo-3-fluoropyridine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
PubChem CID159142505
Molecular FormulaC21H29BBr3F2N3O2
Molecular Weight644.00 g/mol
Exact Mass640.99
IUPAC Nameazane;5-bromo-2-ethenyl-3-fluoropyridine;2,5-dibromo-3-fluoropyridine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
SMILESC.C=CB1OC(C)(C)C(C)(C)O1.C=Cc1ncc(Br)cc1F.Fc1cc(Br)cnc1Br.N
InChIInChI=1S/C8H15BO2.C7H5BrFN.C5H2Br2FN.CH4.H3N/c1-6-9-10-7(2,3)8(4,5)11-9;1-2-7-6(9)3-5(8)4-10-7;6-3-1-4(8)5(7)9-2-3;;/h6H,1H2,2-5H3;2-4H,1H2;1-2H;1H4;1H3
InChIKeyDAWVKOTWDGXMLE-UHFFFAOYSA-N
XLogP7.97
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.00
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze azane;5-bromo-2-ethenyl-3-fluoropyridine;2,5-dibromo-3-fluoropyridine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane with MolForge

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Related Compounds

5-Bromo-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 44755189
3-Bromo-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 72220379
2-Bromo-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 53398540
3,5-Difluoro-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 76529203
2-(2,6-Difluorophenyl)-5-(3,3,4,4-tetramethyl-1lambda3,2,5-bromadioxolan-1-yl)pyridine
CID 88918296
5-Bromo-3-fluoro-2-(trifluoromethyl)pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
CID 158119871
5-Bromo-3-fluoro-2-(trifluoromethyl)pyridine;[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane
CID 158679871
5-Bromo-3-fluoro-2-(trifluoromethyl)pyridine;[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159626340
4-Bromo-2-(trifluoromethyl)pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
CID 160537372
5-Bromo-2-methyl-3-(trifluoromethyl)pyridine;methane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160726421
5-Bromo-2-methyl-3-(trifluoromethyl)pyridine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160894963
5-Bromo-2,4-bis(trifluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4-bis(trifluoromethyl)pyridine
CID 164557869

Frequently Asked Questions

What is the IUPAC name of azane;5-bromo-2-ethenyl-3-fluoropyridine;2,5-dibromo-3-fluoropyridine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?
The IUPAC name of azane;5-bromo-2-ethenyl-3-fluoropyridine;2,5-dibromo-3-fluoropyridine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane (CID 159142505) is azane;5-bromo-2-ethenyl-3-fluoropyridine;2,5-dibromo-3-fluoropyridine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane.
What is the SMILES notation for azane;5-bromo-2-ethenyl-3-fluoropyridine;2,5-dibromo-3-fluoropyridine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?
The canonical SMILES for azane;5-bromo-2-ethenyl-3-fluoropyridine;2,5-dibromo-3-fluoropyridine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane is C.C=CB1OC(C)(C)C(C)(C)O1.C=Cc1ncc(Br)cc1F.Fc1cc(Br)cnc1Br.N.
What is the InChIKey of azane;5-bromo-2-ethenyl-3-fluoropyridine;2,5-dibromo-3-fluoropyridine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?
The InChIKey is DAWVKOTWDGXMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BO2.C7H5BrFN.C5H2Br2FN.CH4.H3N/c1-6-9-10-7(2,3)8(4,5)11-9;1-2-7-6(9)3-5(8)4-10-7;6-3-1-4(8)5(7)9-2-3;;/h6H,1H2,2-5H3;2-4H,1H2;1-2H;1H4;1H3.
What are the key properties of azane;5-bromo-2-ethenyl-3-fluoropyridine;2,5-dibromo-3-fluoropyridine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?
azane;5-bromo-2-ethenyl-3-fluoropyridine;2,5-dibromo-3-fluoropyridine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane has a molecular weight of 644.00 g/mol, XLogP of 7.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;5-bromo-2-ethenyl-3-fluoropyridine;2,5-dibromo-3-fluoropyridine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane is sourced from PubChem (CID 159142505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).