5-bromo-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid

C12H8BBrF6N2O2 — CID 87301434

IUPAC5-bromo-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
SMILESFC(F)(F)c1ccc(Br)cn1.OB(O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C6H5BF3NO2.C6H3BrF3N/c8-6(9,10)5-2-1-4(3-11-5)7(12)13;7-4-1-2-5(11-3-4)6(8,9)10/h1-3,12-13H;1-3H
InChIKeyDXBAEWMOKUWOGF-UHFFFAOYSA-N
MW416.91 g/mol
LogP2.64
Rot. Bonds1

About 5-bromo-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid

5-bromo-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid (PubChem CID 87301434) has the molecular formula C12H8BBrF6N2O2 and a molecular weight of 416.91 g/mol. Its IUPAC name is 5-bromo-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name5-bromo-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
PubChem CID87301434
Molecular FormulaC12H8BBrF6N2O2
Molecular Weight416.91 g/mol
Exact Mass415.98
IUPAC Name5-bromo-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
SMILESFC(F)(F)c1ccc(Br)cn1.OB(O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C6H5BF3NO2.C6H3BrF3N/c8-6(9,10)5-2-1-4(3-11-5)7(12)13;7-4-1-2-5(11-3-4)6(8,9)10/h1-3,12-13H;1-3H
InChIKeyDXBAEWMOKUWOGF-UHFFFAOYSA-N
XLogP2.64
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 16067787
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CID 11791152
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CID 2761197
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CID 10889870
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CID 10903103
CID 10903103
CID 12087122
CID 12087122
CID 15569987
CID 15569987
CID 53415062
CID 53415062
CID 1240080
CID 1240080
CID 11368115
CID 11368115
CID 23436950
CID 23436950
CID 25134278
CID 25134278

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?
The IUPAC name of 5-bromo-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid (CID 87301434) is 5-bromo-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid.
What is the SMILES notation for 5-bromo-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?
The canonical SMILES for 5-bromo-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid is FC(F)(F)c1ccc(Br)cn1.OB(O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 5-bromo-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?
The InChIKey is DXBAEWMOKUWOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BF3NO2.C6H3BrF3N/c8-6(9,10)5-2-1-4(3-11-5)7(12)13;7-4-1-2-5(11-3-4)6(8,9)10/h1-3,12-13H;1-3H.
What are the key properties of 5-bromo-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?
5-bromo-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid has a molecular weight of 416.91 g/mol, XLogP of 2.64, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid is sourced from PubChem (CID 87301434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).