2-bromo-5-(trifluoromethyl)pyridine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(trifluoromethyl)pyridine

C28H35B2BrF6N2O4 — CID 165055186

IUPAC2-bromo-5-(trifluoromethyl)pyridine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(trifluoromethyl)pyridine
SMILESC=CB1OC(C)(C)C(C)(C)O1.CC1(C)OB(/C=C/c2ccc(C(F)(F)F)cn2)OC1(C)C.FC(F)(F)c1ccc(Br)nc1
InChIInChI=1S/C14H17BF3NO2.C8H15BO2.C6H3BrF3N/c1-12(2)13(3,4)21-15(20-12)8-7-11-6-5-10(9-19-11)14(16,17)18;1-6-9-10-7(2,3)8(4,5)11-9;7-5-2-1-4(3-11-5)6(8,9)10/h5-9H,1-4H3;6H,1H2,2-5H3;1-3H/b8-7+;;
InChIKeyQHKBTQLTSAZGGK-MIIBGCIDSA-N
MW679.11 g/mol
LogP8.41
Rot. Bonds3

About 2-bromo-5-(trifluoromethyl)pyridine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(trifluoromethyl)pyridine

2-bromo-5-(trifluoromethyl)pyridine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(trifluoromethyl)pyridine (PubChem CID 165055186) has the molecular formula C28H35B2BrF6N2O4 and a molecular weight of 679.11 g/mol. Its IUPAC name is 2-bromo-5-(trifluoromethyl)pyridine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-bromo-5-(trifluoromethyl)pyridine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(trifluoromethyl)pyridine
PubChem CID165055186
Molecular FormulaC28H35B2BrF6N2O4
Molecular Weight679.11 g/mol
Exact Mass678.19
IUPAC Name2-bromo-5-(trifluoromethyl)pyridine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(trifluoromethyl)pyridine
SMILESC=CB1OC(C)(C)C(C)(C)O1.CC1(C)OB(/C=C/c2ccc(C(F)(F)F)cn2)OC1(C)C.FC(F)(F)c1ccc(Br)nc1
InChIInChI=1S/C14H17BF3NO2.C8H15BO2.C6H3BrF3N/c1-12(2)13(3,4)21-15(20-12)8-7-11-6-5-10(9-19-11)14(16,17)18;1-6-9-10-7(2,3)8(4,5)11-9;7-5-2-1-4(3-11-5)6(8,9)10/h5-9H,1-4H3;6H,1H2,2-5H3;1-3H/b8-7+;;
InChIKeyQHKBTQLTSAZGGK-MIIBGCIDSA-N
XLogP8.41
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.11
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-Difluorophenyl)-5-(3,3,4,4-tetramethyl-1lambda3,2,5-bromadioxolan-1-yl)pyridine
CID 88918296
(E)-2-(2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)vinyl)-5-(trifluoromethyl)pyridine
CID 154694947
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
3-Bromo-5-(trifluoromethyl)pyridine;deuterium monohydride;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159747006
Lithium;2-bromopyridine;butane;2-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)pyridine;1,2,3,3,4,4,5,5-octafluorocyclopentene
CID 159766258
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
4,4'-bis(Bpin)-2,2'-bipyridine
CID 122228351

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(trifluoromethyl)pyridine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-bromo-5-(trifluoromethyl)pyridine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(trifluoromethyl)pyridine (CID 165055186) is 2-bromo-5-(trifluoromethyl)pyridine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-bromo-5-(trifluoromethyl)pyridine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-bromo-5-(trifluoromethyl)pyridine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(trifluoromethyl)pyridine is C=CB1OC(C)(C)C(C)(C)O1.CC1(C)OB(/C=C/c2ccc(C(F)(F)F)cn2)OC1(C)C.FC(F)(F)c1ccc(Br)nc1.
What is the InChIKey of 2-bromo-5-(trifluoromethyl)pyridine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(trifluoromethyl)pyridine?
The InChIKey is QHKBTQLTSAZGGK-MIIBGCIDSA-N. The full InChI is InChI=1S/C14H17BF3NO2.C8H15BO2.C6H3BrF3N/c1-12(2)13(3,4)21-15(20-12)8-7-11-6-5-10(9-19-11)14(16,17)18;1-6-9-10-7(2,3)8(4,5)11-9;7-5-2-1-4(3-11-5)6(8,9)10/h5-9H,1-4H3;6H,1H2,2-5H3;1-3H/b8-7+;;.
What are the key properties of 2-bromo-5-(trifluoromethyl)pyridine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(trifluoromethyl)pyridine?
2-bromo-5-(trifluoromethyl)pyridine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(trifluoromethyl)pyridine has a molecular weight of 679.11 g/mol, XLogP of 8.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(trifluoromethyl)pyridine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 165055186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).