5-bromo-2-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate

C15H8Br2F6N2O4 — CID 158340292

IUPAC5-bromo-2-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1C(F)(F)F.O=C(O)c1cc(Br)cnc1C(F)(F)F
InChIInChI=1S/C8H5BrF3NO2.C7H3BrF3NO2/c1-15-7(14)5-2-4(9)3-13-6(5)8(10,11)12;8-3-1-4(6(13)14)5(12-2-3)7(9,10)11/h2-3H,1H3;1-2H,(H,13,14)
InChIKeyGRBQTPJNKMZORJ-UHFFFAOYSA-N
MW554.04 g/mol
LogP5.21
Rot. Bonds2

About 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate

5-bromo-2-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 158340292) has the molecular formula C15H8Br2F6N2O4 and a molecular weight of 554.04 g/mol. Its IUPAC name is 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name5-bromo-2-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID158340292
Molecular FormulaC15H8Br2F6N2O4
Molecular Weight554.04 g/mol
Exact Mass551.88
IUPAC Name5-bromo-2-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1C(F)(F)F.O=C(O)c1cc(Br)cnc1C(F)(F)F
InChIInChI=1S/C8H5BrF3NO2.C7H3BrF3NO2/c1-15-7(14)5-2-4(9)3-13-6(5)8(10,11)12;8-3-1-4(6(13)14)5(12-2-3)7(9,10)11/h2-3H,1H3;1-2H,(H,13,14)
InChIKeyGRBQTPJNKMZORJ-UHFFFAOYSA-N
XLogP5.21
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.04
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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 2,5-dibromonicotinate
CID 12677293
Methyl 5-bromo-6-fluoropyridine-3-carboxylate
CID 21300370
Methyl 5-bromo-2-fluoronicotinate
CID 45588056
2-Methyl-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 91664652
5-Bromo-6-(trifluoromethyl)nicotinic acid
CID 105518152
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
5-Bromo-3-[(tert-butoxy)carbonyl]pyridine-2-carboxylic acid
CID 132346929

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate (CID 158340292) is 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1C(F)(F)F.O=C(O)c1cc(Br)cnc1C(F)(F)F.
What is the InChIKey of 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is GRBQTPJNKMZORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO2.C7H3BrF3NO2/c1-15-7(14)5-2-4(9)3-13-6(5)8(10,11)12;8-3-1-4(6(13)14)5(12-2-3)7(9,10)11/h2-3H,1H3;1-2H,(H,13,14).
What are the key properties of 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate?
5-bromo-2-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 554.04 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 158340292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).