methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate

C8H5BrF3NO2 — CID 58001727

IUPACmethyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(C(F)(F)F)c(Br)c1
InChIInChI=1S/C8H5BrF3NO2/c1-15-7(14)4-2-5(9)6(13-3-4)8(10,11)12/h2-3H,1H3
InChIKeyNGMLYTLMQBKQQJ-UHFFFAOYSA-N
MW284.03 g/mol
LogP2.65
Rot. Bonds1

About methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate

methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 58001727) has the molecular formula C8H5BrF3NO2 and a molecular weight of 284.03 g/mol. Its IUPAC name is methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID58001727
Molecular FormulaC8H5BrF3NO2
Molecular Weight284.03 g/mol
Exact Mass282.95
IUPAC Namemethyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(C(F)(F)F)c(Br)c1
InChIInChI=1S/C8H5BrF3NO2/c1-15-7(14)4-2-5(9)6(13-3-4)8(10,11)12/h2-3H,1H3
InChIKeyNGMLYTLMQBKQQJ-UHFFFAOYSA-N
XLogP2.65
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.03
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate (CID 58001727) is methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1cnc(C(F)(F)F)c(Br)c1.
What is the InChIKey of methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is NGMLYTLMQBKQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO2/c1-15-7(14)4-2-5(9)6(13-3-4)8(10,11)12/h2-3H,1H3.
What are the key properties of methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate?
methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 284.03 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 58001727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).