[3,5-bis(trifluoromethyl)phenyl]boronic acid;2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;2,6-dibromopyridine

C26H14BBr3F12N2O2 — CID 157261951

IUPAC[3,5-bis(trifluoromethyl)phenyl]boronic acid;2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;2,6-dibromopyridine
SMILESBrc1cccc(Br)n1.FC(F)(F)c1cc(-c2cccc(Br)n2)cc(C(F)(F)F)c1.OB(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H6BrF6N.C8H5BF6O2.C5H3Br2N/c14-11-3-1-2-10(21-11)7-4-8(12(15,16)17)6-9(5-7)13(18,19)20;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16)17;6-4-2-1-3-5(7)8-4/h1-6H;1-3,16-17H;1-3H
InChIKeyAXOIFQFEGXKEOM-UHFFFAOYSA-N
MW864.91 g/mol
LogP9.56
Rot. Bonds2

About [3,5-bis(trifluoromethyl)phenyl]boronic acid;2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;2,6-dibromopyridine

[3,5-bis(trifluoromethyl)phenyl]boronic acid;2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;2,6-dibromopyridine (PubChem CID 157261951) has the molecular formula C26H14BBr3F12N2O2 and a molecular weight of 864.91 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]boronic acid;2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;2,6-dibromopyridine.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]boronic acid;2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;2,6-dibromopyridine
PubChem CID157261951
Molecular FormulaC26H14BBr3F12N2O2
Molecular Weight864.91 g/mol
Exact Mass861.85
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]boronic acid;2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;2,6-dibromopyridine
SMILESBrc1cccc(Br)n1.FC(F)(F)c1cc(-c2cccc(Br)n2)cc(C(F)(F)F)c1.OB(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H6BrF6N.C8H5BF6O2.C5H3Br2N/c14-11-3-1-2-10(21-11)7-4-8(12(15,16)17)6-9(5-7)13(18,19)20;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16)17;6-4-2-1-3-5(7)8-4/h1-6H;1-3,16-17H;1-3H
InChIKeyAXOIFQFEGXKEOM-UHFFFAOYSA-N
XLogP9.56
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.91
LogP ≤ 59.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]boronic acid;2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;2,6-dibromopyridine?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]boronic acid;2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;2,6-dibromopyridine (CID 157261951) is [3,5-bis(trifluoromethyl)phenyl]boronic acid;2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;2,6-dibromopyridine.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]boronic acid;2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;2,6-dibromopyridine?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]boronic acid;2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;2,6-dibromopyridine is Brc1cccc(Br)n1.FC(F)(F)c1cc(-c2cccc(Br)n2)cc(C(F)(F)F)c1.OB(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]boronic acid;2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;2,6-dibromopyridine?
The InChIKey is AXOIFQFEGXKEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrF6N.C8H5BF6O2.C5H3Br2N/c14-11-3-1-2-10(21-11)7-4-8(12(15,16)17)6-9(5-7)13(18,19)20;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16)17;6-4-2-1-3-5(7)8-4/h1-6H;1-3,16-17H;1-3H.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]boronic acid;2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;2,6-dibromopyridine?
[3,5-bis(trifluoromethyl)phenyl]boronic acid;2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;2,6-dibromopyridine has a molecular weight of 864.91 g/mol, XLogP of 9.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]boronic acid;2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;2,6-dibromopyridine is sourced from PubChem (CID 157261951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).