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

C8H6BrF3N2O2 — CID 58964428

IUPACmethyl 3-amino-6-bromo-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Br)c(C(F)(F)F)cc1N
InChIInChI=1S/C8H6BrF3N2O2/c1-16-7(15)5-4(13)2-3(6(9)14-5)8(10,11)12/h2H,13H2,1H3
InChIKeyREQRCLLUKLUQCA-UHFFFAOYSA-N
MW299.05 g/mol
LogP2.23
Rot. Bonds1

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

methyl 3-amino-6-bromo-5-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 58964428) has the molecular formula C8H6BrF3N2O2 and a molecular weight of 299.05 g/mol. Its IUPAC name is methyl 3-amino-6-bromo-5-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-6-bromo-5-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID58964428
Molecular FormulaC8H6BrF3N2O2
Molecular Weight299.05 g/mol
Exact Mass297.96
IUPAC Namemethyl 3-amino-6-bromo-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Br)c(C(F)(F)F)cc1N
InChIInChI=1S/C8H6BrF3N2O2/c1-16-7(15)5-4(13)2-3(6(9)14-5)8(10,11)12/h2H,13H2,1H3
InChIKeyREQRCLLUKLUQCA-UHFFFAOYSA-N
XLogP2.23
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.05
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-6-bromo-5-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 3-amino-6-bromo-5-(trifluoromethyl)pyridine-2-carboxylate (CID 58964428) is methyl 3-amino-6-bromo-5-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-6-bromo-5-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 3-amino-6-bromo-5-(trifluoromethyl)pyridine-2-carboxylate is COC(=O)c1nc(Br)c(C(F)(F)F)cc1N.
What is the InChIKey of methyl 3-amino-6-bromo-5-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is REQRCLLUKLUQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3N2O2/c1-16-7(15)5-4(13)2-3(6(9)14-5)8(10,11)12/h2H,13H2,1H3.
What are the key properties of methyl 3-amino-6-bromo-5-(trifluoromethyl)pyridine-2-carboxylate?
methyl 3-amino-6-bromo-5-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 299.05 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-6-bromo-5-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 58964428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).