6-amino-2-(bromomethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one

C7H6BrF3N2O2 — CID 131327110

IUPAC6-amino-2-(bromomethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one
SMILESNc1cc(=O)c(OC(F)(F)F)c(CBr)[nH]1
InChIInChI=1S/C7H6BrF3N2O2/c8-2-3-6(15-7(9,10)11)4(14)1-5(12)13-3/h1H,2H2,(H3,12,13,14)
InChIKeyVNXVPGBSWYQFPO-UHFFFAOYSA-N
MW287.04 g/mol
LogP1.75
Rot. Bonds2

About 6-amino-2-(bromomethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one

6-amino-2-(bromomethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one (PubChem CID 131327110) has the molecular formula C7H6BrF3N2O2 and a molecular weight of 287.04 g/mol. Its IUPAC name is 6-amino-2-(bromomethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one.

Molecular Properties

Compound Name6-amino-2-(bromomethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one
PubChem CID131327110
Molecular FormulaC7H6BrF3N2O2
Molecular Weight287.04 g/mol
Exact Mass285.96
IUPAC Name6-amino-2-(bromomethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one
SMILESNc1cc(=O)c(OC(F)(F)F)c(CBr)[nH]1
InChIInChI=1S/C7H6BrF3N2O2/c8-2-3-6(15-7(9,10)11)4(14)1-5(12)13-3/h1H,2H2,(H3,12,13,14)
InChIKeyVNXVPGBSWYQFPO-UHFFFAOYSA-N
XLogP1.75
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 ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(bromomethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one?
The IUPAC name of 6-amino-2-(bromomethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one (CID 131327110) is 6-amino-2-(bromomethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one.
What is the SMILES notation for 6-amino-2-(bromomethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one?
The canonical SMILES for 6-amino-2-(bromomethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one is Nc1cc(=O)c(OC(F)(F)F)c(CBr)[nH]1.
What is the InChIKey of 6-amino-2-(bromomethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one?
The InChIKey is VNXVPGBSWYQFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF3N2O2/c8-2-3-6(15-7(9,10)11)4(14)1-5(12)13-3/h1H,2H2,(H3,12,13,14).
What are the key properties of 6-amino-2-(bromomethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one?
6-amino-2-(bromomethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one has a molecular weight of 287.04 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(bromomethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one is sourced from PubChem (CID 131327110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).