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

C16H12BBrF6N2O6 — CID 158694409

IUPAC[5-methoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(B(O)O)cnc1C(F)(F)F.COC(=O)c1cc(Br)cnc1C(F)(F)F
InChIInChI=1S/C8H7BF3NO4.C8H5BrF3NO2/c1-17-7(14)5-2-4(9(15)16)3-13-6(5)8(10,11)12;1-15-7(14)5-2-4(9)3-13-6(5)8(10,11)12/h2-3,15-16H,1H3;2-3H,1H3
InChIKeyIGTGTQYWTMXPPV-UHFFFAOYSA-N
MW532.98 g/mol
LogP2.22
Rot. Bonds3

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

[5-methoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 158694409) has the molecular formula C16H12BBrF6N2O6 and a molecular weight of 532.98 g/mol. Its IUPAC name is [5-methoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[5-methoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID158694409
Molecular FormulaC16H12BBrF6N2O6
Molecular Weight532.98 g/mol
Exact Mass531.99
IUPAC Name[5-methoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(B(O)O)cnc1C(F)(F)F.COC(=O)c1cc(Br)cnc1C(F)(F)F
InChIInChI=1S/C8H7BF3NO4.C8H5BrF3NO2/c1-17-7(14)5-2-4(9(15)16)3-13-6(5)8(10,11)12;1-15-7(14)5-2-4(9)3-13-6(5)8(10,11)12/h2-3,15-16H,1H3;2-3H,1H3
InChIKeyIGTGTQYWTMXPPV-UHFFFAOYSA-N
XLogP2.22
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.98
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Methyl 5-bromopyridine-3-carboxylate
CID 699336
Ethyl 5-bromopyridine-3-carboxylate
CID 140785
5-Bromo-2-trifluoromethyl-3-pyridinecarboxylic acid
CID 10945498
Methyl 5-bromo-6-fluoropyridine-3-carboxylate
CID 21300370
Methyl 5-bromo-2-fluoronicotinate
CID 45588056
Ethyl 5-methyl-2-(trifluoromethyl)nicotinate
CID 71695294
5-Bromo-2-(difluoromethyl)pyridine-3-carboxylic acid
CID 129958346
Methyl 5-bromo-2-(difluoromethyl)pyridine-3-carboxylate
CID 130095257
Methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 131324290
methyl 5-[(E)-3,3,3-trifluoroprop-1-enyl]pyridine-3-carboxylate
CID 139183019
Methyl 5-bromo-2-methylpyridine-3-carboxylate
CID 70700991
Ethyl 5-bromo-2-fluoro-3-pyridinecarboxylate
CID 46311270

Frequently Asked Questions

What is the IUPAC name of [5-methoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of [5-methoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate (CID 158694409) is [5-methoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for [5-methoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for [5-methoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1cc(B(O)O)cnc1C(F)(F)F.COC(=O)c1cc(Br)cnc1C(F)(F)F.
What is the InChIKey of [5-methoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is IGTGTQYWTMXPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BF3NO4.C8H5BrF3NO2/c1-17-7(14)5-2-4(9(15)16)3-13-6(5)8(10,11)12;1-15-7(14)5-2-4(9)3-13-6(5)8(10,11)12/h2-3,15-16H,1H3;2-3H,1H3.
What are the key properties of [5-methoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate?
[5-methoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 532.98 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 158694409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).