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

C7H5BrF3NO — CID 130079455

IUPAC5-(bromomethyl)-2-(difluoromethyl)-3-fluoro-1H-pyridin-4-one
SMILESO=c1c(CBr)c[nH]c(C(F)F)c1F
InChIInChI=1S/C7H5BrF3NO/c8-1-3-2-12-5(7(10)11)4(9)6(3)13/h2,7H,1H2,(H,12,13)
InChIKeyDIBSAYJSFMGMAB-UHFFFAOYSA-N
MW256.02 g/mol
LogP2.35
Rot. Bonds2

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

5-(bromomethyl)-2-(difluoromethyl)-3-fluoro-1H-pyridin-4-one (PubChem CID 130079455) has the molecular formula C7H5BrF3NO and a molecular weight of 256.02 g/mol. Its IUPAC name is 5-(bromomethyl)-2-(difluoromethyl)-3-fluoro-1H-pyridin-4-one.

Molecular Properties

Compound Name5-(bromomethyl)-2-(difluoromethyl)-3-fluoro-1H-pyridin-4-one
PubChem CID130079455
Molecular FormulaC7H5BrF3NO
Molecular Weight256.02 g/mol
Exact Mass254.95
IUPAC Name5-(bromomethyl)-2-(difluoromethyl)-3-fluoro-1H-pyridin-4-one
SMILESO=c1c(CBr)c[nH]c(C(F)F)c1F
InChIInChI=1S/C7H5BrF3NO/c8-1-3-2-12-5(7(10)11)4(9)6(3)13/h2,7H,1H2,(H,12,13)
InChIKeyDIBSAYJSFMGMAB-UHFFFAOYSA-N
XLogP2.35
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.02
LogP ≤ 52.35
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 5-(bromomethyl)-2-(difluoromethyl)-3-fluoro-1H-pyridin-4-one?
The IUPAC name of 5-(bromomethyl)-2-(difluoromethyl)-3-fluoro-1H-pyridin-4-one (CID 130079455) is 5-(bromomethyl)-2-(difluoromethyl)-3-fluoro-1H-pyridin-4-one.
What is the SMILES notation for 5-(bromomethyl)-2-(difluoromethyl)-3-fluoro-1H-pyridin-4-one?
The canonical SMILES for 5-(bromomethyl)-2-(difluoromethyl)-3-fluoro-1H-pyridin-4-one is O=c1c(CBr)c[nH]c(C(F)F)c1F.
What is the InChIKey of 5-(bromomethyl)-2-(difluoromethyl)-3-fluoro-1H-pyridin-4-one?
The InChIKey is DIBSAYJSFMGMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrF3NO/c8-1-3-2-12-5(7(10)11)4(9)6(3)13/h2,7H,1H2,(H,12,13).
What are the key properties of 5-(bromomethyl)-2-(difluoromethyl)-3-fluoro-1H-pyridin-4-one?
5-(bromomethyl)-2-(difluoromethyl)-3-fluoro-1H-pyridin-4-one has a molecular weight of 256.02 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-(difluoromethyl)-3-fluoro-1H-pyridin-4-one is sourced from PubChem (CID 130079455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).