2-bromo-1-(2-chloro-5-fluoropyrimidin-4-yl)ethanone

C6H3BrClFN2O — CID 86594739

IUPAC2-bromo-1-(2-chloro-5-fluoropyrimidin-4-yl)ethanone
SMILESO=C(CBr)c1nc(Cl)ncc1F
InChIInChI=1S/C6H3BrClFN2O/c7-1-4(12)5-3(9)2-10-6(8)11-5/h2H,1H2
InChIKeyCFXQMFHBFULMCD-UHFFFAOYSA-N
MW253.46 g/mol
LogP1.85
Rot. Bonds2

About 2-bromo-1-(2-chloro-5-fluoropyrimidin-4-yl)ethanone

2-bromo-1-(2-chloro-5-fluoropyrimidin-4-yl)ethanone (PubChem CID 86594739) has the molecular formula C6H3BrClFN2O and a molecular weight of 253.46 g/mol. Its IUPAC name is 2-bromo-1-(2-chloro-5-fluoropyrimidin-4-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(2-chloro-5-fluoropyrimidin-4-yl)ethanone
PubChem CID86594739
Molecular FormulaC6H3BrClFN2O
Molecular Weight253.46 g/mol
Exact Mass251.91
IUPAC Name2-bromo-1-(2-chloro-5-fluoropyrimidin-4-yl)ethanone
SMILESO=C(CBr)c1nc(Cl)ncc1F
InChIInChI=1S/C6H3BrClFN2O/c7-1-4(12)5-3(9)2-10-6(8)11-5/h2H,1H2
InChIKeyCFXQMFHBFULMCD-UHFFFAOYSA-N
XLogP1.85
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.46
LogP ≤ 51.85
H-Bond Donors ≤ 50
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 2-bromo-1-(2-chloro-5-fluoropyrimidin-4-yl)ethanone?
The IUPAC name of 2-bromo-1-(2-chloro-5-fluoropyrimidin-4-yl)ethanone (CID 86594739) is 2-bromo-1-(2-chloro-5-fluoropyrimidin-4-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(2-chloro-5-fluoropyrimidin-4-yl)ethanone?
The canonical SMILES for 2-bromo-1-(2-chloro-5-fluoropyrimidin-4-yl)ethanone is O=C(CBr)c1nc(Cl)ncc1F.
What is the InChIKey of 2-bromo-1-(2-chloro-5-fluoropyrimidin-4-yl)ethanone?
The InChIKey is CFXQMFHBFULMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrClFN2O/c7-1-4(12)5-3(9)2-10-6(8)11-5/h2H,1H2.
What are the key properties of 2-bromo-1-(2-chloro-5-fluoropyrimidin-4-yl)ethanone?
2-bromo-1-(2-chloro-5-fluoropyrimidin-4-yl)ethanone has a molecular weight of 253.46 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-chloro-5-fluoropyrimidin-4-yl)ethanone is sourced from PubChem (CID 86594739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).