2-bromo-1-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone

C7H4BrF3N2O — CID 90100058

IUPAC2-bromo-1-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone
SMILESO=C(CBr)c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C7H4BrF3N2O/c8-3-5(14)4-1-2-12-6(13-4)7(9,10)11/h1-2H,3H2
InChIKeyFFGPAOMPXMFTKC-UHFFFAOYSA-N
MW269.02 g/mol
LogP2.07
Rot. Bonds2

About 2-bromo-1-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone

2-bromo-1-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone (PubChem CID 90100058) has the molecular formula C7H4BrF3N2O and a molecular weight of 269.02 g/mol. Its IUPAC name is 2-bromo-1-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone
PubChem CID90100058
Molecular FormulaC7H4BrF3N2O
Molecular Weight269.02 g/mol
Exact Mass267.95
IUPAC Name2-bromo-1-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone
SMILESO=C(CBr)c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C7H4BrF3N2O/c8-3-5(14)4-1-2-12-6(13-4)7(9,10)11/h1-2H,3H2
InChIKeyFFGPAOMPXMFTKC-UHFFFAOYSA-N
XLogP2.07
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.02
LogP ≤ 52.07
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-(trifluoromethyl)pyrimidin-4-yl]ethanone?
The IUPAC name of 2-bromo-1-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone (CID 90100058) is 2-bromo-1-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone?
The canonical SMILES for 2-bromo-1-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone is O=C(CBr)c1ccnc(C(F)(F)F)n1.
What is the InChIKey of 2-bromo-1-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone?
The InChIKey is FFGPAOMPXMFTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF3N2O/c8-3-5(14)4-1-2-12-6(13-4)7(9,10)11/h1-2H,3H2.
What are the key properties of 2-bromo-1-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone?
2-bromo-1-[2-(trifluoromethyl)pyrimidin-4-yl]ethanone has a molecular weight of 269.02 g/mol, XLogP of 2.07, 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-(trifluoromethyl)pyrimidin-4-yl]ethanone is sourced from PubChem (CID 90100058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).