4-amino-6-(bromomethyl)-5-(difluoromethyl)-1H-pyridin-2-one

C7H7BrF2N2O — CID 130104697

IUPAC4-amino-6-(bromomethyl)-5-(difluoromethyl)-1H-pyridin-2-one
SMILESNc1cc(=O)[nH]c(CBr)c1C(F)F
InChIInChI=1S/C7H7BrF2N2O/c8-2-4-6(7(9)10)3(11)1-5(13)12-4/h1,7H,2H2,(H3,11,12,13)
InChIKeyPRTYNEMTSQXPNO-UHFFFAOYSA-N
MW253.05 g/mol
LogP1.79
Rot. Bonds2

About 4-amino-6-(bromomethyl)-5-(difluoromethyl)-1H-pyridin-2-one

4-amino-6-(bromomethyl)-5-(difluoromethyl)-1H-pyridin-2-one (PubChem CID 130104697) has the molecular formula C7H7BrF2N2O and a molecular weight of 253.05 g/mol. Its IUPAC name is 4-amino-6-(bromomethyl)-5-(difluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-amino-6-(bromomethyl)-5-(difluoromethyl)-1H-pyridin-2-one
PubChem CID130104697
Molecular FormulaC7H7BrF2N2O
Molecular Weight253.05 g/mol
Exact Mass251.97
IUPAC Name4-amino-6-(bromomethyl)-5-(difluoromethyl)-1H-pyridin-2-one
SMILESNc1cc(=O)[nH]c(CBr)c1C(F)F
InChIInChI=1S/C7H7BrF2N2O/c8-2-4-6(7(9)10)3(11)1-5(13)12-4/h1,7H,2H2,(H3,11,12,13)
InChIKeyPRTYNEMTSQXPNO-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 4-amino-6-(bromomethyl)-5-(difluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 4-amino-6-(bromomethyl)-5-(difluoromethyl)-1H-pyridin-2-one (CID 130104697) is 4-amino-6-(bromomethyl)-5-(difluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 4-amino-6-(bromomethyl)-5-(difluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 4-amino-6-(bromomethyl)-5-(difluoromethyl)-1H-pyridin-2-one is Nc1cc(=O)[nH]c(CBr)c1C(F)F.
What is the InChIKey of 4-amino-6-(bromomethyl)-5-(difluoromethyl)-1H-pyridin-2-one?
The InChIKey is PRTYNEMTSQXPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrF2N2O/c8-2-4-6(7(9)10)3(11)1-5(13)12-4/h1,7H,2H2,(H3,11,12,13).
What are the key properties of 4-amino-6-(bromomethyl)-5-(difluoromethyl)-1H-pyridin-2-one?
4-amino-6-(bromomethyl)-5-(difluoromethyl)-1H-pyridin-2-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 4-amino-6-(bromomethyl)-5-(difluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 130104697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).