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

C7H7BrF2N2O — CID 119013830

IUPAC2-amino-6-(bromomethyl)-3-(difluoromethyl)-1H-pyridin-4-one
SMILESNc1[nH]c(CBr)cc(=O)c1C(F)F
InChIInChI=1S/C7H7BrF2N2O/c8-2-3-1-4(13)5(6(9)10)7(11)12-3/h1,6H,2H2,(H3,11,12,13)
InChIKeyIIQKRVBFDIGGJP-UHFFFAOYSA-N
MW253.05 g/mol
LogP1.79
Rot. Bonds2

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

2-amino-6-(bromomethyl)-3-(difluoromethyl)-1H-pyridin-4-one (PubChem CID 119013830) has the molecular formula C7H7BrF2N2O and a molecular weight of 253.05 g/mol. Its IUPAC name is 2-amino-6-(bromomethyl)-3-(difluoromethyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-amino-6-(bromomethyl)-3-(difluoromethyl)-1H-pyridin-4-one
PubChem CID119013830
Molecular FormulaC7H7BrF2N2O
Molecular Weight253.05 g/mol
Exact Mass251.97
IUPAC Name2-amino-6-(bromomethyl)-3-(difluoromethyl)-1H-pyridin-4-one
SMILESNc1[nH]c(CBr)cc(=O)c1C(F)F
InChIInChI=1S/C7H7BrF2N2O/c8-2-3-1-4(13)5(6(9)10)7(11)12-3/h1,6H,2H2,(H3,11,12,13)
InChIKeyIIQKRVBFDIGGJP-UHFFFAOYSA-N
XLogP1.79
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.05
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-amino-6-(bromomethyl)-3-(difluoromethyl)-1H-pyridin-4-one?
The IUPAC name of 2-amino-6-(bromomethyl)-3-(difluoromethyl)-1H-pyridin-4-one (CID 119013830) is 2-amino-6-(bromomethyl)-3-(difluoromethyl)-1H-pyridin-4-one.
What is the SMILES notation for 2-amino-6-(bromomethyl)-3-(difluoromethyl)-1H-pyridin-4-one?
The canonical SMILES for 2-amino-6-(bromomethyl)-3-(difluoromethyl)-1H-pyridin-4-one is Nc1[nH]c(CBr)cc(=O)c1C(F)F.
What is the InChIKey of 2-amino-6-(bromomethyl)-3-(difluoromethyl)-1H-pyridin-4-one?
The InChIKey is IIQKRVBFDIGGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrF2N2O/c8-2-3-1-4(13)5(6(9)10)7(11)12-3/h1,6H,2H2,(H3,11,12,13).
What are the key properties of 2-amino-6-(bromomethyl)-3-(difluoromethyl)-1H-pyridin-4-one?
2-amino-6-(bromomethyl)-3-(difluoromethyl)-1H-pyridin-4-one has a molecular weight of 253.05 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(bromomethyl)-3-(difluoromethyl)-1H-pyridin-4-one is sourced from PubChem (CID 119013830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).