methyl 2-amino-5-bromo-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

C9H8BrF3N2O3 — CID 175274979

IUPACmethyl 2-amino-5-bromo-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(OCC(F)(F)F)nc1N
InChIInChI=1S/C9H8BrF3N2O3/c1-17-8(16)4-2-5(10)7(15-6(4)14)18-3-9(11,12)13/h2H,3H2,1H3,(H2,14,15)
InChIKeyMLVGPLCGGIHBAZ-UHFFFAOYSA-N
MW329.07 g/mol
LogP2.15
Rot. Bonds3

About methyl 2-amino-5-bromo-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

methyl 2-amino-5-bromo-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate (PubChem CID 175274979) has the molecular formula C9H8BrF3N2O3 and a molecular weight of 329.07 g/mol. Its IUPAC name is methyl 2-amino-5-bromo-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-bromo-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
PubChem CID175274979
Molecular FormulaC9H8BrF3N2O3
Molecular Weight329.07 g/mol
Exact Mass327.97
IUPAC Namemethyl 2-amino-5-bromo-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(OCC(F)(F)F)nc1N
InChIInChI=1S/C9H8BrF3N2O3/c1-17-8(16)4-2-5(10)7(15-6(4)14)18-3-9(11,12)13/h2H,3H2,1H3,(H2,14,15)
InChIKeyMLVGPLCGGIHBAZ-UHFFFAOYSA-N
XLogP2.15
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.07
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-bromo-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The IUPAC name of methyl 2-amino-5-bromo-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate (CID 175274979) is methyl 2-amino-5-bromo-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-amino-5-bromo-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-amino-5-bromo-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate is COC(=O)c1cc(Br)c(OCC(F)(F)F)nc1N.
What is the InChIKey of methyl 2-amino-5-bromo-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The InChIKey is MLVGPLCGGIHBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3N2O3/c1-17-8(16)4-2-5(10)7(15-6(4)14)18-3-9(11,12)13/h2H,3H2,1H3,(H2,14,15).
What are the key properties of methyl 2-amino-5-bromo-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
methyl 2-amino-5-bromo-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate has a molecular weight of 329.07 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-bromo-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 175274979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).