2-bromo-1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethanone

C7H4BrClF2N2O — CID 19074112

IUPAC2-bromo-1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethanone
SMILESO=C(CBr)c1cncnc1C(F)(F)Cl
InChIInChI=1S/C7H4BrClF2N2O/c8-1-5(14)4-2-12-3-13-6(4)7(9,10)11/h2-3H,1H2
InChIKeyGGNOUJAOSJSWJR-UHFFFAOYSA-N
MW285.48 g/mol
LogP2.34
Rot. Bonds3

About 2-bromo-1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethanone

2-bromo-1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethanone (PubChem CID 19074112) has the molecular formula C7H4BrClF2N2O and a molecular weight of 285.48 g/mol. Its IUPAC name is 2-bromo-1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethanone
PubChem CID19074112
Molecular FormulaC7H4BrClF2N2O
Molecular Weight285.48 g/mol
Exact Mass283.92
IUPAC Name2-bromo-1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethanone
SMILESO=C(CBr)c1cncnc1C(F)(F)Cl
InChIInChI=1S/C7H4BrClF2N2O/c8-1-5(14)4-2-12-3-13-6(4)7(9,10)11/h2-3H,1H2
InChIKeyGGNOUJAOSJSWJR-UHFFFAOYSA-N
XLogP2.34
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.48
LogP ≤ 52.34
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-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethanone?
The IUPAC name of 2-bromo-1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethanone (CID 19074112) is 2-bromo-1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethanone?
The canonical SMILES for 2-bromo-1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethanone is O=C(CBr)c1cncnc1C(F)(F)Cl.
What is the InChIKey of 2-bromo-1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethanone?
The InChIKey is GGNOUJAOSJSWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrClF2N2O/c8-1-5(14)4-2-12-3-13-6(4)7(9,10)11/h2-3H,1H2.
What are the key properties of 2-bromo-1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethanone?
2-bromo-1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethanone has a molecular weight of 285.48 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-[chloro(difluoro)methyl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 19074112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).