3-(bromomethyl)-5-chloro-2-(difluoromethyl)-1H-pyridin-4-one

C7H5BrClF2NO — CID 130072446

IUPAC3-(bromomethyl)-5-chloro-2-(difluoromethyl)-1H-pyridin-4-one
SMILESO=c1c(Cl)c[nH]c(C(F)F)c1CBr
InChIInChI=1S/C7H5BrClF2NO/c8-1-3-5(7(10)11)12-2-4(9)6(3)13/h2,7H,1H2,(H,12,13)
InChIKeyKUFBEJGVHBBWRU-UHFFFAOYSA-N
MW272.48 g/mol
LogP2.86
Rot. Bonds2

About 3-(bromomethyl)-5-chloro-2-(difluoromethyl)-1H-pyridin-4-one

3-(bromomethyl)-5-chloro-2-(difluoromethyl)-1H-pyridin-4-one (PubChem CID 130072446) has the molecular formula C7H5BrClF2NO and a molecular weight of 272.48 g/mol. Its IUPAC name is 3-(bromomethyl)-5-chloro-2-(difluoromethyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name3-(bromomethyl)-5-chloro-2-(difluoromethyl)-1H-pyridin-4-one
PubChem CID130072446
Molecular FormulaC7H5BrClF2NO
Molecular Weight272.48 g/mol
Exact Mass270.92
IUPAC Name3-(bromomethyl)-5-chloro-2-(difluoromethyl)-1H-pyridin-4-one
SMILESO=c1c(Cl)c[nH]c(C(F)F)c1CBr
InChIInChI=1S/C7H5BrClF2NO/c8-1-3-5(7(10)11)12-2-4(9)6(3)13/h2,7H,1H2,(H,12,13)
InChIKeyKUFBEJGVHBBWRU-UHFFFAOYSA-N
XLogP2.86
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.48
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-(bromomethyl)-5-chloro-2-(difluoromethyl)-1H-pyridin-4-one?
The IUPAC name of 3-(bromomethyl)-5-chloro-2-(difluoromethyl)-1H-pyridin-4-one (CID 130072446) is 3-(bromomethyl)-5-chloro-2-(difluoromethyl)-1H-pyridin-4-one.
What is the SMILES notation for 3-(bromomethyl)-5-chloro-2-(difluoromethyl)-1H-pyridin-4-one?
The canonical SMILES for 3-(bromomethyl)-5-chloro-2-(difluoromethyl)-1H-pyridin-4-one is O=c1c(Cl)c[nH]c(C(F)F)c1CBr.
What is the InChIKey of 3-(bromomethyl)-5-chloro-2-(difluoromethyl)-1H-pyridin-4-one?
The InChIKey is KUFBEJGVHBBWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClF2NO/c8-1-3-5(7(10)11)12-2-4(9)6(3)13/h2,7H,1H2,(H,12,13).
What are the key properties of 3-(bromomethyl)-5-chloro-2-(difluoromethyl)-1H-pyridin-4-one?
3-(bromomethyl)-5-chloro-2-(difluoromethyl)-1H-pyridin-4-one has a molecular weight of 272.48 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-chloro-2-(difluoromethyl)-1H-pyridin-4-one is sourced from PubChem (CID 130072446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).