6-(aminomethyl)-2-bromo-3-(trifluoromethoxy)-1H-pyridin-4-one

C7H6BrF3N2O2 — CID 131410192

IUPAC6-(aminomethyl)-2-bromo-3-(trifluoromethoxy)-1H-pyridin-4-one
SMILESNCc1cc(=O)c(OC(F)(F)F)c(Br)[nH]1
InChIInChI=1S/C7H6BrF3N2O2/c8-6-5(15-7(9,10)11)4(14)1-3(2-12)13-6/h1H,2,12H2,(H,13,14)
InChIKeyXURJELWNITWLNT-UHFFFAOYSA-N
MW287.04 g/mol
LogP1.49
Rot. Bonds2

About 6-(aminomethyl)-2-bromo-3-(trifluoromethoxy)-1H-pyridin-4-one

6-(aminomethyl)-2-bromo-3-(trifluoromethoxy)-1H-pyridin-4-one (PubChem CID 131410192) has the molecular formula C7H6BrF3N2O2 and a molecular weight of 287.04 g/mol. Its IUPAC name is 6-(aminomethyl)-2-bromo-3-(trifluoromethoxy)-1H-pyridin-4-one.

Molecular Properties

Compound Name6-(aminomethyl)-2-bromo-3-(trifluoromethoxy)-1H-pyridin-4-one
PubChem CID131410192
Molecular FormulaC7H6BrF3N2O2
Molecular Weight287.04 g/mol
Exact Mass285.96
IUPAC Name6-(aminomethyl)-2-bromo-3-(trifluoromethoxy)-1H-pyridin-4-one
SMILESNCc1cc(=O)c(OC(F)(F)F)c(Br)[nH]1
InChIInChI=1S/C7H6BrF3N2O2/c8-6-5(15-7(9,10)11)4(14)1-3(2-12)13-6/h1H,2,12H2,(H,13,14)
InChIKeyXURJELWNITWLNT-UHFFFAOYSA-N
XLogP1.49
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.04
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-(aminomethyl)-2-bromo-3-(trifluoromethoxy)-1H-pyridin-4-one?
The IUPAC name of 6-(aminomethyl)-2-bromo-3-(trifluoromethoxy)-1H-pyridin-4-one (CID 131410192) is 6-(aminomethyl)-2-bromo-3-(trifluoromethoxy)-1H-pyridin-4-one.
What is the SMILES notation for 6-(aminomethyl)-2-bromo-3-(trifluoromethoxy)-1H-pyridin-4-one?
The canonical SMILES for 6-(aminomethyl)-2-bromo-3-(trifluoromethoxy)-1H-pyridin-4-one is NCc1cc(=O)c(OC(F)(F)F)c(Br)[nH]1.
What is the InChIKey of 6-(aminomethyl)-2-bromo-3-(trifluoromethoxy)-1H-pyridin-4-one?
The InChIKey is XURJELWNITWLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF3N2O2/c8-6-5(15-7(9,10)11)4(14)1-3(2-12)13-6/h1H,2,12H2,(H,13,14).
What are the key properties of 6-(aminomethyl)-2-bromo-3-(trifluoromethoxy)-1H-pyridin-4-one?
6-(aminomethyl)-2-bromo-3-(trifluoromethoxy)-1H-pyridin-4-one has a molecular weight of 287.04 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-2-bromo-3-(trifluoromethoxy)-1H-pyridin-4-one is sourced from PubChem (CID 131410192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).